(12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione

About (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione

(12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione (PubChem CID 58582334) has the molecular formula C51H83NO12 and a molecular weight of 902.22 g/mol. Its IUPAC name is (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione.

Molecular Properties

Compound Name	(12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione
PubChem CID	58582334
Molecular Formula	C51H83NO12
Molecular Weight	902.22 g/mol
Exact Mass	901.59
IUPAC Name	(12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione
SMILES	COC1CC(C[C@@H](C)[C@@H]2CC(O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(O)C(C)C[C@H](C)/C=C\C(C)/C=C\C(C)=C\CC3CC[C@@H](C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O
InChI	InChI=1S/C51H83NO12/c1-30-14-15-31(2)18-21-39-22-19-37(8)51(60,64-39)48(57)49(58)52-24-12-11-13-40(52)50(59)63-43(34(5)27-38-20-23-41(53)44(28-38)61-9)29-42(54)33(4)26-36(7)46(56)47(62-10)45(55)35(6)25-32(3)17-16-30/h14-18,26,30,32-35,37-47,53-56,60H,11-13,19-25,27-29H2,1-10H3/b15-14-,17-16-,31-18+,36-26-/t30?,32-,33-,34-,35?,37-,38?,39?,40?,41-,42?,43+,44?,45?,46-,47+,51?/m1/s1
InChIKey	QANVVRONVZONCM-ULKYMZFBSA-N
XLogP	6.39
TPSA	192.52 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	5
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.22
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione?

The IUPAC name of (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione (CID 58582334) is (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione.

What is the SMILES notation for (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione?

The canonical SMILES for (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione is COC1CC(C[C@@H](C)[C@@H]2CC(O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(O)C(C)C[C@H](C)/C=C\C(C)/C=C\C(C)=C\CC3CC[C@@H](C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CC[C@H]1O.

What is the InChIKey of (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione?

The InChIKey is QANVVRONVZONCM-ULKYMZFBSA-N. The full InChI is InChI=1S/C51H83NO12/c1-30-14-15-31(2)18-21-39-22-19-37(8)51(60,64-39)48(57)49(58)52-24-12-11-13-40(52)50(59)63-43(34(5)27-38-20-23-41(53)44(28-38)61-9)29-42(54)33(4)26-36(7)46(56)47(62-10)45(55)35(6)25-32(3)17-16-30/h14-18,26,30,32-35,37-47,53-56,60H,11-13,19-25,27-29H2,1-10H3/b15-14-,17-16-,31-18+,36-26-/t30?,32-,33-,34-,35?,37-,38?,39?,40?,41-,42?,43+,44?,45?,46-,47+,51?/m1/s1.

What are the key properties of (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione?

Where does this data come from?

All data for (12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione is sourced from PubChem (CID 58582334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).