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

C23H32O5 — CID 70073891

IUPAC3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C23H32O5/c1-20-7-5-16(24)11-14(20)3-4-18-17(20)6-8-21(2)22(26,9-10-23(18,21)27)15-12-19(25)28-13-15/h12,14,17-18,26-27H,3-11,13H2,1-2H3/t14-,17+,18-,20+,21-,22+,23+/m1/s1
InChIKeyLJJKADOAHQUGMA-FSETUIRVSA-N
MW388.50 g/mol
LogP2.93
Rot. Bonds1

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

3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 70073891) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID70073891
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILESC[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C23H32O5/c1-20-7-5-16(24)11-14(20)3-4-18-17(20)6-8-21(2)22(26,9-10-23(18,21)27)15-12-19(25)28-13-15/h12,14,17-18,26-27H,3-11,13H2,1-2H3/t14-,17+,18-,20+,21-,22+,23+/m1/s1
InChIKeyLJJKADOAHQUGMA-FSETUIRVSA-N
XLogP2.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 46945548
(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67680374
3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163033989
(5S,8R,9R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868004
(5S,8R,9R,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868003
(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7052722
3-[(4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-11b-methyl-10-methylidene-3-oxo-2,4,4a,5,6,6a,7,8,9,10a,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one
CID 101288258
9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
CID 75110908
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
[(E)-[(5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
CID 163077001
[[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
CID 124905514
[(E)-[(5S,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea
CID 94844671

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The IUPAC name of 3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 70073891) is 3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of 3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
The InChIKey is LJJKADOAHQUGMA-FSETUIRVSA-N. The full InChI is InChI=1S/C23H32O5/c1-20-7-5-16(24)11-14(20)3-4-18-17(20)6-8-21(2)22(26,9-10-23(18,21)27)15-12-19(25)28-13-15/h12,14,17-18,26-27H,3-11,13H2,1-2H3/t14-,17+,18-,20+,21-,22+,23+/m1/s1.
What are the key properties of 3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?
3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 388.50 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 70073891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).