2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine

C118H151N13O35S8 — CID 159802450

About 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine

2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine (PubChem CID 159802450) has the molecular formula C118H151N13O35S8 and a molecular weight of 2568.10 g/mol. Its IUPAC name is 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine.

Molecular Properties

• Compound Name: 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine
• PubChem CID: 159802450
• Molecular Formula: C118H151N13O35S8
• Molecular Weight: 2568.10 g/mol
• Exact Mass: 2565.82
• IUPAC Name: 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine
• SMILES: COC1CCC(N)CC1.COc1c2c3c4c(c(CC5CCC(OC)CC5)c(=O)c5c6c(c(CO)c(c7c(CO)c8c(c(c1=O)c73)NC(C(=O)OCCN1CCN(CCS(=O)(=O)O)CC1)CS8)c54)SCC(C(=O)OCCN1CCN(CCS(=O)(=O)O)CC1)N6)C=C(C)C2C(C)=O.COc1c2c3c4c(c(OC)c(=O)c5c6c(c(CO)c(c7c(CO)c8c(c(c1=O)c73)NC(C(=O)OCCN1CCN(CCS(=O)(=O)O)CC1)CS8)c54)SCC(C(=O)OCCN1CCN(CCS(=O)(=O)O)CC1)N6)C(C(C)=O)=C(C)C2
• InChI: InChI=1S/C59H74N6O17S4.C52H62N6O17S4.C7H15NO/c1-31-25-35-36(26-33-5-7-34(79-3)8-6-33)53(69)49-45-42(35)46-47-44(43(45)37(27-66)56-51(49)60-39(29-83-56)58(71)81-21-17-62-9-13-64(14-10-62)19-23-85(73,74)75)38(28-67)57-52(50(47)54(70)55(80-4)48(46)41(31)32(2)68)61-40(30-84-57)59(72)82-22-18-63-11-15-65(16-12-63)20-24-86(76,77)78;1-26-21-28-34-37-35(29(22-59)49-43(41(37)45(62)47(28)72-3)53-31(24-76-49)51(64)74-17-13-55-5-9-57(10-6-55)15-19-78(66,67)68)36-30(23-60)50-44(42-39(36)38(34)40(33(26)27(2)61)48(73-4)46(42)63)54-32(25-77-50)52(65)75-18-14-56-7-11-58(12-8-56)16-20-79(69,70)71;1-9-7-4-2-6(8)3-5-7/h25,33-34,39-41,60-61,66-67H,5-24,26-30H2,1-4H3,(H,73,74,75)(H,76,77,78);31-32,53-54,59-60H,5-25H2,1-4H3,(H,66,67,68)(H,69,70,71);6-7H,2-5,8H2,1H3
• InChIKey: NPNCSNSBXGTAOW-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 652.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 48
• Rotatable Bonds: 41
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2568.10
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine?

The IUPAC name of 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine (CID 159802450) is 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine.

What is the SMILES notation for 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine?

The canonical SMILES for 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine is COC1CCC(N)CC1.COc1c2c3c4c(c(CC5CCC(OC)CC5)c(=O)c5c6c(c(CO)c(c7c(CO)c8c(c(c1=O)c73)NC(C(=O)OCCN1CCN(CCS(=O)(=O)O)CC1)CS8)c54)SCC(C(=O)OCCN1CCN(CCS(=O)(=O)O)CC1)N6)C=C(C)C2C(C)=O.COc1c2c3c4c(c(OC)c(=O)c5c6c(c(CO)c(c7c(CO)c8c(c(c1=O)c73)NC(C(=O)OCCN1CCN(CCS(=O)(=O)O)CC1)CS8)c54)SCC(C(=O)OCCN1CCN(CCS(=O)(=O)O)CC1)N6)C(C(C)=O)=C(C)C2.

What is the InChIKey of 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine?

The InChIKey is NPNCSNSBXGTAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H74N6O17S4.C52H62N6O17S4.C7H15NO/c1-31-25-35-36(26-33-5-7-34(79-3)8-6-33)53(69)49-45-42(35)46-47-44(43(45)37(27-66)56-51(49)60-39(29-83-56)58(71)81-21-17-62-9-13-64(14-10-62)19-23-85(73,74)75)38(28-67)57-52(50(47)54(70)55(80-4)48(46)41(31)32(2)68)61-40(30-84-57)59(72)82-22-18-63-11-15-65(16-12-63)20-24-86(76,77)78;1-26-21-28-34-37-35(29(22-59)49-43(41(37)45(62)47(28)72-3)53-31(24-76-49)51(64)74-17-13-55-5-9-57(10-6-55)15-19-78(66,67)68)36-30(23-60)50-44(42-39(36)38(34)40(33(26)27(2)61)48(73-4)46(42)63)54-32(25-77-50)52(65)75-18-14-56-7-11-58(12-8-56)16-20-79(69,70)71;1-9-7-4-2-6(8)3-5-7/h25,33-34,39-41,60-61,66-67H,5-24,26-30H2,1-4H3,(H,73,74,75)(H,76,77,78);31-32,53-54,59-60H,5-25H2,1-4H3,(H,66,67,68)(H,69,70,71);6-7H,2-5,8H2,1H3.

What are the key properties of 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine?

2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine has a molecular weight of 2568.10 g/mol, XLogP of 6.18, 41 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-14,20-dimethoxy-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,17,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;2-[4-[2-[18-acetyl-5,29-bis(hydroxymethyl)-20-methoxy-14-[(4-methoxycyclohexyl)methyl]-17-methyl-13,21-dioxo-25-[2-[4-(2-sulfoethyl)piperazin-1-yl]ethoxycarbonyl]-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1,3(12),4,6(11),14,16,19,22(31),23(28),29-decaene-9-carbonyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid;4-methoxycyclohexan-1-amine is sourced from PubChem (CID 159802450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).