5-[(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]pyran-2-one

C28H42N2O3 — CID 118872454

IUPAC5-[(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]pyran-2-one
SMILESC[C@]12CC[C@H](N3CCC(N)C3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C28H42N2O3/c1-26-11-7-21(30-14-10-20(29)16-30)15-19(26)4-5-24-23(26)8-12-27(2)22(9-13-28(24,27)32)18-3-6-25(31)33-17-18/h3,6,17,19-24,32H,4-5,7-16,29H2,1-2H3/t19-,20?,21+,22-,23+,24-,26+,27-,28+/m1/s1
InChIKeyXSNRBHHPDXQHKI-AYFSHSOISA-N
MW454.66 g/mol
LogP4.28
Rot. Bonds2

About 5-[(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]pyran-2-one

5-[(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]pyran-2-one (PubChem CID 118872454) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 5-[(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]pyran-2-one.

Molecular Properties

Compound Name5-[(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]pyran-2-one
PubChem CID118872454
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name5-[(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]pyran-2-one
SMILESC[C@]12CC[C@H](N3CCC(N)C3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C28H42N2O3/c1-26-11-7-21(30-14-10-20(29)16-30)15-19(26)4-5-24-23(26)8-12-27(2)22(9-13-28(24,27)32)18-3-6-25(31)33-17-18/h3,6,17,19-24,32H,4-5,7-16,29H2,1-2H3/t19-,20?,21+,22-,23+,24-,26+,27-,28+/m1/s1
InChIKeyXSNRBHHPDXQHKI-AYFSHSOISA-N
XLogP4.28
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(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]pyran-2-one with MolForge

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Related Compounds

5-(14-hydroxy-10,13-dimethyl-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one
CID 123454102
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(3R)-3-aminopyrrolidin-1-yl]-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90009691
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90009939
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
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-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]pyran-2-one;phosphoric acid
CID 121454533
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(1-methylpiperidin-4-yl)amino]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90010110
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] carbamate
CID 141476515
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 126496652
N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-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 90009629
N-[(3R,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-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 90009535
[(3S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 3085068
[2-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-pyrrolidin-1-ylethyl] hydrogen carbonate
CID 67349874

Frequently Asked Questions

What is the IUPAC name of 5-[(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]pyran-2-one?
The IUPAC name of 5-[(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]pyran-2-one (CID 118872454) is 5-[(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]pyran-2-one.
What is the SMILES notation for 5-[(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]pyran-2-one?
The canonical SMILES for 5-[(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]pyran-2-one is C[C@]12CC[C@H](N3CCC(N)C3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of 5-[(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]pyran-2-one?
The InChIKey is XSNRBHHPDXQHKI-AYFSHSOISA-N. The full InChI is InChI=1S/C28H42N2O3/c1-26-11-7-21(30-14-10-20(29)16-30)15-19(26)4-5-24-23(26)8-12-27(2)22(9-13-28(24,27)32)18-3-6-25(31)33-17-18/h3,6,17,19-24,32H,4-5,7-16,29H2,1-2H3/t19-,20?,21+,22-,23+,24-,26+,27-,28+/m1/s1.
What are the key properties of 5-[(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]pyran-2-one?
5-[(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]pyran-2-one has a molecular weight of 454.66 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(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]pyran-2-one is sourced from PubChem (CID 118872454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).