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-pyrrolidin-1-ylsulfonylcarbamate

C29H50N2O6S — CID 146221130

IUPAC3-[(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-pyrrolidin-1-ylsulfonylcarbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCOC(=O)NS(=O)(=O)N4CCCC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C29H50N2O6S/c1-4-21-24-18-20(32)11-13-29(24,3)23-12-14-28(2)19(9-10-22(28)25(23)26(21)33)8-7-17-37-27(34)30-38(35,36)31-15-5-6-16-31/h19-26,32-33H,4-18H2,1-3H3,(H,30,34)/t19-,20+,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1
InChIKeyFNSZUKMKTYYDTI-KOKBOOCBSA-N
MW554.79 g/mol
LogP4.46
Rot. Bonds7

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-pyrrolidin-1-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-pyrrolidin-1-ylsulfonylcarbamate (PubChem CID 146221130) has the molecular formula C29H50N2O6S and a molecular weight of 554.79 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-pyrrolidin-1-ylsulfonylcarbamate.

Molecular Properties

Compound Name3-[(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-pyrrolidin-1-ylsulfonylcarbamate
PubChem CID146221130
Molecular FormulaC29H50N2O6S
Molecular Weight554.79 g/mol
Exact Mass554.34
IUPAC Name3-[(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-pyrrolidin-1-ylsulfonylcarbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](CCCOC(=O)NS(=O)(=O)N4CCCC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C29H50N2O6S/c1-4-21-24-18-20(32)11-13-29(24,3)23-12-14-28(2)19(9-10-22(28)25(23)26(21)33)8-7-17-37-27(34)30-38(35,36)31-15-5-6-16-31/h19-26,32-33H,4-18H2,1-3H3,(H,30,34)/t19-,20+,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1
InChIKeyFNSZUKMKTYYDTI-KOKBOOCBSA-N
XLogP4.46
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.79
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-pyrrolidin-1-ylsulfonylcarbamate with MolForge

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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-pyrrolidin-1-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-pyrrolidin-1-ylsulfonylcarbamate (CID 146221130) 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-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-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)N4CCCC4)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-pyrrolidin-1-ylsulfonylcarbamate?
The InChIKey is FNSZUKMKTYYDTI-KOKBOOCBSA-N. The full InChI is InChI=1S/C29H50N2O6S/c1-4-21-24-18-20(32)11-13-29(24,3)23-12-14-28(2)19(9-10-22(28)25(23)26(21)33)8-7-17-37-27(34)30-38(35,36)31-15-5-6-16-31/h19-26,32-33H,4-18H2,1-3H3,(H,30,34)/t19-,20+,21+,22-,23-,24-,25-,26+,28+,29+/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-pyrrolidin-1-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-pyrrolidin-1-ylsulfonylcarbamate has a molecular weight of 554.79 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-pyrrolidin-1-ylsulfonylcarbamate is sourced from PubChem (CID 146221130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).