[(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate

C48H76ClN5O12S2 — CID 174151636

About [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate

[(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 174151636) has the molecular formula C48H76ClN5O12S2 and a molecular weight of 1014.75 g/mol. Its IUPAC name is [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• PubChem CID: 174151636
• Molecular Formula: C48H76ClN5O12S2
• Molecular Weight: 1014.75 g/mol
• Exact Mass: 1013.46
• IUPAC Name: [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(=O)NCCC(C)(C)OCN)[C@](C)(O)C[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C48H76ClN5O12S2/c1-30-15-13-16-37(63-12)48(61)28-36(65-44(59)52-48)31(2)27-47(8,60)38(26-41(57)54(10)34-24-33(23-30)25-35(62-11)42(34)49)66-43(58)32(3)53(9)40(56)18-19-46(6,7)68-67-22-14-17-39(55)51-21-20-45(4,5)64-29-50/h13,15-16,24-25,31-32,36-38,60-61H,14,17-23,26-29,50H2,1-12H3,(H,51,55)(H,52,59)/b16-13+,30-15+/t31-,32-,36-,37+,38?,47+,48-/m0/s1
• InChIKey: YGDWOMYZECEHEF-JZYACNSLSA-N
• XLogP: 6.44
• TPSA: 228.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.75
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The IUPAC name of [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate (CID 174151636) is [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

What is the SMILES notation for [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The canonical SMILES for [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(=O)NCCC(C)(C)OCN)[C@](C)(O)C[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The InChIKey is YGDWOMYZECEHEF-JZYACNSLSA-N. The full InChI is InChI=1S/C48H76ClN5O12S2/c1-30-15-13-16-37(63-12)48(61)28-36(65-44(59)52-48)31(2)27-47(8,60)38(26-41(57)54(10)34-24-33(23-30)25-35(62-11)42(34)49)66-43(58)32(3)53(9)40(56)18-19-46(6,7)68-67-22-14-17-39(55)51-21-20-45(4,5)64-29-50/h13,15-16,24-25,31-32,36-38,60-61H,14,17-23,26-29,50H2,1-12H3,(H,51,55)(H,52,59)/b16-13+,30-15+/t31-,32-,36-,37+,38?,47+,48-/m0/s1.

What are the key properties of [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

[(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate has a molecular weight of 1014.75 g/mol, XLogP of 6.44, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,5E,7R,8S,12S,13S,15R)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[[4-[[4-[[3-(aminomethoxy)-3-methylbutyl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 174151636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).