(3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide

C28H42N2O5 — CID 90009961

IUPAC(3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
SMILESC[C@]12CC[C@H](NC(=O)N3CC[C@H](O)C3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C28H42N2O5/c1-26-9-5-19(29-25(33)30-12-8-20(31)15-30)14-18(26)3-4-23-22(26)6-10-27(2)21(7-11-28(23,27)34)17-13-24(32)35-16-17/h13,18-23,31,34H,3-12,14-16H2,1-2H3,(H,29,33)/t18-,19+,20+,21-,22+,23-,26+,27-,28+/m1/s1
InChIKeyPMJDKXVMKGXGPU-MSNFKUOOSA-N
MW486.65 g/mol
LogP3.39
Rot. Bonds2

About (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide

(3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide (PubChem CID 90009961) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
PubChem CID90009961
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Name(3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
SMILESC[C@]12CC[C@H](NC(=O)N3CC[C@H](O)C3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C28H42N2O5/c1-26-9-5-19(29-25(33)30-12-8-20(31)15-30)14-18(26)3-4-23-22(26)6-10-27(2)21(7-11-28(23,27)34)17-13-24(32)35-16-17/h13,18-23,31,34H,3-12,14-16H2,1-2H3,(H,29,33)/t18-,19+,20+,21-,22+,23-,26+,27-,28+/m1/s1
InChIKeyPMJDKXVMKGXGPU-MSNFKUOOSA-N
XLogP3.39
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(3R)-3-hydroxy-N-[(3R,5R,8R,9R,10R,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
CID 146468766
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamic acid
CID 90009700
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
1-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(2-hydroxyethyl)urea
CID 90010205
1-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 90010049
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 118872480
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopyrrolidin-1-yl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 118872511
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-(piperazine-1-carbonylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 140627350
3-[(5S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70996221
[(3S,5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 27490741
[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 40571880
3-[(3S,5R,10S,13R,14S,17R)-3-(3-aminopropylsulfanyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 10433763

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide (CID 90009961) is (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide is C[C@]12CC[C@H](NC(=O)N3CC[C@H](O)C3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is PMJDKXVMKGXGPU-MSNFKUOOSA-N. The full InChI is InChI=1S/C28H42N2O5/c1-26-9-5-19(29-25(33)30-12-8-20(31)15-30)14-18(26)3-4-23-22(26)6-10-27(2)21(7-11-28(23,27)34)17-13-24(32)35-16-17/h13,18-23,31,34H,3-12,14-16H2,1-2H3,(H,29,33)/t18-,19+,20+,21-,22+,23-,26+,27-,28+/m1/s1.
What are the key properties of (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide?
(3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 486.65 g/mol, XLogP of 3.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 90009961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).