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

C28H40O4 — CID 53262738

IUPAC(3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one
SMILESC[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40O4/c1-15-16(2)26(31)32-25(15)24(30)17(3)21-8-9-22-20-7-6-18-14-19(29)10-12-27(18,4)23(20)11-13-28(21,22)5/h10,12,14-17,20-25,30H,6-9,11,13H2,1-5H3/t15-,16+,17-,20-,21+,22-,23-,24-,25+,27-,28+/m0/s1
InChIKeyUISXVQNCBCKQHL-PPGQKZPJSA-N
MW440.62 g/mol
LogP5.11
Rot. Bonds3

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

(3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one (PubChem CID 53262738) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one
PubChem CID53262738
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one
SMILESC[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40O4/c1-15-16(2)26(31)32-25(15)24(30)17(3)21-8-9-22-20-7-6-18-14-19(29)10-12-27(18,4)23(20)11-13-28(21,22)5/h10,12,14-17,20-25,30H,6-9,11,13H2,1-5H3/t15-,16+,17-,20-,21+,22-,23-,24-,25+,27-,28+/m0/s1
InChIKeyUISXVQNCBCKQHL-PPGQKZPJSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one?
The IUPAC name of (3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one (CID 53262738) is (3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one is C[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one?
The InChIKey is UISXVQNCBCKQHL-PPGQKZPJSA-N. The full InChI is InChI=1S/C28H40O4/c1-15-16(2)26(31)32-25(15)24(30)17(3)21-8-9-22-20-7-6-18-14-19(29)10-12-27(18,4)23(20)11-13-28(21,22)5/h10,12,14-17,20-25,30H,6-9,11,13H2,1-5H3/t15-,16+,17-,20-,21+,22-,23-,24-,25+,27-,28+/m0/s1.
What are the key properties of (3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one?
(3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one has a molecular weight of 440.62 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 53262738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).