5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C24H34O5 — CID 99573208

IUPAC5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C24H34O5/c1-23-8-7-15(25)9-14(23)4-5-16-21-18(26)10-17(13-3-6-20(28)29-12-13)24(21,2)11-19(27)22(16)23/h3,6,12,14-19,21-22,25-27H,4-5,7-11H2,1-2H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1
InChIKeyBOZCCNBSFTVVSL-HBLNELJOSA-N
MW402.53 g/mol
LogP3.07
Rot. Bonds1

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

5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 99573208) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID99573208
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C24H34O5/c1-23-8-7-15(25)9-14(23)4-5-16-21-18(26)10-17(13-3-6-20(28)29-12-13)24(21,2)11-19(27)22(16)23/h3,6,12,14-19,21-22,25-27H,4-5,7-11H2,1-2H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1
InChIKeyBOZCCNBSFTVVSL-HBLNELJOSA-N
XLogP3.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[(3S,5R,8R,9S,10S,11R,13R,14R,17R)-3,11,14-trihydroxy-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 99567433
5-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 162944552
5-[(10S,13R,14S)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 146158923
5-[(3R,10S,11R,13R,14S,17S)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 53358716
[9,14-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73300644
5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
5-[(3S,5S,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 163002601
5-[(3S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 53232357
5-[(3S,5S,9S,10S,13R,14S,16R,17R)-3,7,14,16-tetrahydroxy-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 18293344
5-[(10S,13S,14S)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 171036433
5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-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 102398211

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 99573208) is 5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C[C@@H]2c1ccc(=O)oc1.
What is the InChIKey of 5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is BOZCCNBSFTVVSL-HBLNELJOSA-N. The full InChI is InChI=1S/C24H34O5/c1-23-8-7-15(25)9-14(23)4-5-16-21-18(26)10-17(13-3-6-20(28)29-12-13)24(21,2)11-19(27)22(16)23/h3,6,12,14-19,21-22,25-27H,4-5,7-11H2,1-2H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1.
What are the key properties of 5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 402.53 g/mol, XLogP of 3.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 99573208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).