(12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione

About (12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione

(12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione (PubChem CID 58582336) has the molecular formula C50H79NO12 and a molecular weight of 886.18 g/mol. Its IUPAC name is (12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione.

Molecular Properties

Compound Name	(12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione
PubChem CID	58582336
Molecular Formula	C50H79NO12
Molecular Weight	886.18 g/mol
Exact Mass	885.56
IUPAC Name	(12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione
SMILES	CO[C@H]1[C@@H](O)[C@H](C)C[C@H](C)/C=C\C(C)/C=C\C(C)=C/CC2CC[C@@H](C)C(O)(O2)C(=O)C(=O)N2CCCC3C2C(=O)O[C@@H](CC(O)[C@H](C)/C=C(/C)[C@H]1O)[C@H]3C[C@@H]1CC[C@@H](O)[C@H](OC)C1
InChI	InChI=1S/C50H79NO12/c1-28-12-13-29(2)16-19-36-20-17-34(7)50(59,63-36)47(56)48(57)51-22-10-11-37-38(25-35-18-21-39(52)42(26-35)60-8)41(62-49(58)43(37)51)27-40(53)31(4)24-33(6)45(55)46(61-9)44(54)32(5)23-30(3)15-14-28/h12-16,24,28,30-32,34-46,52-55,59H,10-11,17-23,25-27H2,1-9H3/b13-12-,15-14-,29-16-,33-24-/t28?,30-,31-,32-,34-,35+,36?,37?,38+,39-,40?,41+,42-,43?,44+,45-,46+,50?/m1/s1
InChIKey	INPQHXAGOLPNHL-QFSOQVIXSA-N
XLogP	5.61
TPSA	192.52 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	4
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.18
LogP ≤ 5	5.61
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,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione?

The IUPAC name of (12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione (CID 58582336) is (12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione.

What is the SMILES notation for (12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione?

The canonical SMILES for (12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione is CO[C@H]1[C@@H](O)[C@H](C)C[C@H](C)/C=C\C(C)/C=C\C(C)=C/CC2CC[C@@H](C)C(O)(O2)C(=O)C(=O)N2CCCC3C2C(=O)O[C@@H](CC(O)[C@H](C)/C=C(/C)[C@H]1O)[C@H]3C[C@@H]1CC[C@@H](O)[C@H](OC)C1.

What is the InChIKey of (12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione?

The InChIKey is INPQHXAGOLPNHL-QFSOQVIXSA-N. The full InChI is InChI=1S/C50H79NO12/c1-28-12-13-29(2)16-19-36-20-17-34(7)50(59,63-36)47(56)48(57)51-22-10-11-37-38(25-35-18-21-39(52)42(26-35)60-8)41(62-49(58)43(37)51)27-40(53)31(4)24-33(6)45(55)46(61-9)44(54)32(5)23-30(3)15-14-28/h12-16,24,28,30-32,34-46,52-55,59H,10-11,17-23,25-27H2,1-9H3/b13-12-,15-14-,29-16-,33-24-/t28?,30-,31-,32-,34-,35+,36?,37?,38+,39-,40?,41+,42-,43?,44+,45-,46+,50?/m1/s1.

What are the key properties of (12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione?

Where does this data come from?

All data for (12S,15R,16E,18R,19S,20S,21R,23S,24E,27E,29E,35R,37S)-1,14,18,20-tetrahydroxy-37-[[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]methyl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,27,29-tetraene-2,3,10-trione is sourced from PubChem (CID 58582336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).