3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate

C30H46N2O6S — CID 146221229

About 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate

3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate (PubChem CID 146221229) has the molecular formula C30H46N2O6S and a molecular weight of 562.77 g/mol. Its IUPAC name is 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate.

Molecular Properties

• Compound Name: 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate
• PubChem CID: 146221229
• Molecular Formula: C30H46N2O6S
• Molecular Weight: 562.77 g/mol
• Exact Mass: 562.31
• IUPAC Name: 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCOC(=O)NS(=O)(=O)c4cccnc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C30H46N2O6S/c1-4-22-25-17-20(33)11-13-30(25,3)24-12-14-29(2)19(9-10-23(29)26(24)27(22)34)7-6-16-38-28(35)32-39(36,37)21-8-5-15-31-18-21/h5,8,15,18-20,22-27,33-34H,4,6-7,9-14,16-17H2,1-3H3,(H,32,35)/t19-,20+,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1
• InChIKey: VKZHNEJIQABSLY-GQVHSMPYSA-N
• XLogP: 4.90
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate?

The IUPAC name of 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate (CID 146221229) is 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate.

What is the SMILES notation for 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate?

The canonical SMILES for 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCOC(=O)NS(=O)(=O)c4cccnc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate?

The InChIKey is VKZHNEJIQABSLY-GQVHSMPYSA-N. The full InChI is InChI=1S/C30H46N2O6S/c1-4-22-25-17-20(33)11-13-30(25,3)24-12-14-29(2)19(9-10-23(29)26(24)27(22)34)7-6-16-38-28(35)32-39(36,37)21-8-5-15-31-18-21/h5,8,15,18-20,22-27,33-34H,4,6-7,9-14,16-17H2,1-3H3,(H,32,35)/t19-,20+,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1.

What are the key properties of 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate?

3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate has a molecular weight of 562.77 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl N-pyridin-3-ylsulfonylcarbamate is sourced from PubChem (CID 146221229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).