[(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate

C35H59NO9 — CID 91331905

About [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate

[(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (PubChem CID 91331905) has the molecular formula C35H59NO9 and a molecular weight of 637.86 g/mol. Its IUPAC name is [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate.

Molecular Properties

• Compound Name: [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
• PubChem CID: 91331905
• Molecular Formula: C35H59NO9
• Molecular Weight: 637.86 g/mol
• Exact Mass: 637.42
• IUPAC Name: [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
• SMILES: C=CC=C[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)OCOC
• InChI: InChI=1S/C35H59NO9/c1-11-12-13-22(4)33(45-35(36)41)26(8)31(38)24(6)17-20(2)16-23(5)30(37)21(3)14-15-28(43-19-42-10)18-29-25(7)32(39)27(9)34(40)44-29/h11-16,21-33,37-39H,1,17-19H2,2-10H3,(H2,36,41)/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32-,33-/m0/s1
• InChIKey: RHZVBSZDXLEARI-QUTNNLKESA-N
• XLogP: 4.93
• TPSA: 157.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.86
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?

The IUPAC name of [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 91331905) is [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate.

What is the SMILES notation for [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?

The canonical SMILES for [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate is C=CC=C[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O)[C@@H](C)C=C[C@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)OCOC.

What is the InChIKey of [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?

The InChIKey is RHZVBSZDXLEARI-QUTNNLKESA-N. The full InChI is InChI=1S/C35H59NO9/c1-11-12-13-22(4)33(45-35(36)41)26(8)31(38)24(6)17-20(2)16-23(5)30(37)21(3)14-15-28(43-19-42-10)18-29-25(7)32(39)27(9)34(40)44-29/h11-16,21-33,37-39H,1,17-19H2,2-10H3,(H2,36,41)/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32-,33-/m0/s1.

What are the key properties of [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?

[(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 637.86 g/mol, XLogP of 4.93, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-8,14-dihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-18-(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 91331905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).