N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C58H78N6O14S2 — CID 73408503

About N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 73408503) has the molecular formula C58H78N6O14S2 and a molecular weight of 1147.42 g/mol. Its IUPAC name is N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 73408503
• Molecular Formula: C58H78N6O14S2
• Molecular Weight: 1147.42 g/mol
• Exact Mass: 1146.50
• IUPAC Name: N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CCCOc1c2cccc1Cc1cc(NC(=S)NC3OC(CO)C(O)C(O)C3NC(C)=O)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(NC(=S)NC3OC(CO)C(O)C(O)C3NC(C)=O)cc(c1OCCC)C2
• InChI: InChI=1S/C58H78N6O14S2/c1-7-17-73-51-33-13-11-14-34(51)22-38-26-42(62-58(80)64-56-46(60-32(6)68)50(72)48(70)44(30-66)78-56)28-40(54(38)76-20-10-4)24-36-16-12-15-35(52(36)74-18-8-2)23-39-27-41(25-37(21-33)53(39)75-19-9-3)61-57(79)63-55-45(59-31(5)67)49(71)47(69)43(29-65)77-55/h11-16,25-28,43-50,55-56,65-66,69-72H,7-10,17-24,29-30H2,1-6H3,(H,59,67)(H,60,68)(H2,61,63,79)(H2,62,64,80)
• InChIKey: MJVTUJMLNYYTAB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 283.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.42
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 73408503) is N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCCOc1c2cccc1Cc1cc(NC(=S)NC3OC(CO)C(O)C(O)C3NC(C)=O)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(NC(=S)NC3OC(CO)C(O)C(O)C3NC(C)=O)cc(c1OCCC)C2.

What is the InChIKey of N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is MJVTUJMLNYYTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78N6O14S2/c1-7-17-73-51-33-13-11-14-34(51)22-38-26-42(62-58(80)64-56-46(60-32(6)68)50(72)48(70)44(30-66)78-56)28-40(54(38)76-20-10-4)24-36-16-12-15-35(52(36)74-18-8-2)23-39-27-41(25-37(21-33)53(39)75-19-9-3)61-57(79)63-55-45(59-31(5)67)49(71)47(69)43(29-65)77-55/h11-16,25-28,43-50,55-56,65-66,69-72H,7-10,17-24,29-30H2,1-6H3,(H,59,67)(H,60,68)(H2,61,63,79)(H2,62,64,80).

What are the key properties of N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1147.42 g/mol, XLogP of 3.98, 20 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[17-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]carbamothioylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 73408503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).