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

C39H69NO8Si — CID 91199915

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

[(5S,6S,7S,8R,9S,13S,14S,15S,18S)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (PubChem CID 91199915) has the molecular formula C39H69NO8Si and a molecular weight of 708.07 g/mol. Its IUPAC name is [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-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)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
• PubChem CID: 91199915
• Molecular Formula: C39H69NO8Si
• Molecular Weight: 708.07 g/mol
• Exact Mass: 707.48
• IUPAC Name: [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-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[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)C1C
• InChI: InChI=1S/C39H69NO8Si/c1-15-16-17-24(3)36(47-38(40)45)29(8)33(42)26(5)20-23(2)21-27(6)35(48-49(13,14)39(10,11)12)25(4)18-19-31(41)22-32-28(7)34(43)30(9)37(44)46-32/h15-19,21,24-36,41-43H,1,20,22H2,2-14H3,(H2,40,45)/t24-,25-,26-,27-,28?,29-,30+,31+,32-,33+,34-,35-,36-/m0/s1
• InChIKey: ANJWSUHLBCDNTR-WUGMMHBKSA-N
• XLogP: 7.33
• TPSA: 148.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.07
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-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)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 91199915) is [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-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)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-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)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-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[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)C1C.

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

The InChIKey is ANJWSUHLBCDNTR-WUGMMHBKSA-N. The full InChI is InChI=1S/C39H69NO8Si/c1-15-16-17-24(3)36(47-38(40)45)29(8)33(42)26(5)20-23(2)21-27(6)35(48-49(13,14)39(10,11)12)25(4)18-19-31(41)22-32-28(7)34(43)30(9)37(44)46-32/h15-19,21,24-36,41-43H,1,20,22H2,2-14H3,(H2,40,45)/t24-,25-,26-,27-,28?,29-,30+,31+,32-,33+,34-,35-,36-/m0/s1.

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

[(5S,6S,7S,8R,9S,13S,14S,15S,18S)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 708.07 g/mol, XLogP of 7.33, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,6S,7S,8R,9S,13S,14S,15S,18S)-14-[tert-butyl(dimethyl)silyl]oxy-8,18-dihydroxy-19-[(2S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 91199915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).