3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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

C28H43NO5 — CID 90010376

IUPAC3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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
SMILESC[C@]12CC[C@H](N3CCOC[C@H]3CO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C28H43NO5/c1-26-8-5-20(29-11-12-33-17-21(29)15-30)14-19(26)3-4-24-23(26)6-9-27(2)22(7-10-28(24,27)32)18-13-25(31)34-16-18/h13,19-24,30,32H,3-12,14-17H2,1-2H3/t19-,20+,21-,22-,23+,24-,26+,27-,28+/m1/s1
InChIKeyCQIJVDQMUYWVQO-FKRVCEQWSA-N
MW473.65 g/mol
LogP3.31
Rot. Bonds3

About 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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 (PubChem CID 90010376) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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.

Molecular Properties

Compound Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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
PubChem CID90010376
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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
SMILESC[C@]12CC[C@H](N3CCOC[C@H]3CO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C28H43NO5/c1-26-8-5-20(29-11-12-33-17-21(29)15-30)14-19(26)3-4-24-23(26)6-9-27(2)22(7-10-28(24,27)32)18-13-25(31)34-16-18/h13,19-24,30,32H,3-12,14-17H2,1-2H3/t19-,20+,21-,22-,23+,24-,26+,27-,28+/m1/s1
InChIKeyCQIJVDQMUYWVQO-FKRVCEQWSA-N
XLogP3.31
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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 with MolForge

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Related Compounds

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
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
(2S)-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]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide
CID 90009623
[(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-[(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,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
[(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
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
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
[(3S,5S,8R,9S,10S,13R,14S,17S)-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] 2-bromoacetate
CID 129448526

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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?
The IUPAC name of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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 90010376) is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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.
What is the SMILES notation for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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?
The canonical SMILES for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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 is C[C@]12CC[C@H](N3CCOC[C@H]3CO)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 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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?
The InChIKey is CQIJVDQMUYWVQO-FKRVCEQWSA-N. The full InChI is InChI=1S/C28H43NO5/c1-26-8-5-20(29-11-12-33-17-21(29)15-30)14-19(26)3-4-24-23(26)6-9-27(2)22(7-10-28(24,27)32)18-13-25(31)34-16-18/h13,19-24,30,32H,3-12,14-17H2,1-2H3/t19-,20+,21-,22-,23+,24-,26+,27-,28+/m1/s1.
What are the key properties of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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?
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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 has a molecular weight of 473.65 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-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 is sourced from PubChem (CID 90010376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).