benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate

C32H41NO5Si — CID 10650271

About benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate

benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate (PubChem CID 10650271) has the molecular formula C32H41NO5Si and a molecular weight of 547.77 g/mol. Its IUPAC name is benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate
• PubChem CID: 10650271
• Molecular Formula: C32H41NO5Si
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.28
• IUPAC Name: benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@]12ONC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H41NO5Si/c1-30(2,3)39(5,6)37-24-13-14-25-23(20-24)12-15-27-26(25)16-18-31(4)28(34)17-19-32(27,31)38-33-29(35)36-21-22-10-8-7-9-11-22/h7-11,13-14,17,19-20,26-27H,12,15-16,18,21H2,1-6H3,(H,33,35)/t26-,27-,31-,32+/m1/s1
• InChIKey: DQCKGFMRTNDPII-ITWZUIQWSA-N
• XLogP: 7.25
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate?

The IUPAC name of benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate (CID 10650271) is benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate.

What is the SMILES notation for benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate?

The canonical SMILES for benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@]12ONC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate?

The InChIKey is DQCKGFMRTNDPII-ITWZUIQWSA-N. The full InChI is InChI=1S/C32H41NO5Si/c1-30(2,3)39(5,6)37-24-13-14-25-23(20-24)12-15-27-26(25)16-18-31(4)28(34)17-19-32(27,31)38-33-29(35)36-21-22-10-8-7-9-11-22/h7-11,13-14,17,19-20,26-27H,12,15-16,18,21H2,1-6H3,(H,33,35)/t26-,27-,31-,32+/m1/s1.

What are the key properties of benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate?

benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate has a molecular weight of 547.77 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-14-yl]oxy]carbamate is sourced from PubChem (CID 10650271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).