(1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C30H38O8 — CID 99572588

About (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99572588) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 99572588
• Molecular Formula: C30H38O8
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.26
• IUPAC Name: (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
• InChI: InChI=1S/C30H38O8/c1-28-9-7-18(31)12-17(28)5-6-19-20-8-10-30(37,29(20,2)13-21(32)25(19)28)22(33)14-38-27(36)24-16-4-3-15(11-16)23(24)26(34)35/h3-4,12,15-16,19-21,23-25,32,37H,5-11,13-14H2,1-2H3,(H,34,35)/t15-,16-,19-,20-,21-,23-,24+,25+,28-,29-,30+/m0/s1
• InChIKey: GQCRLEVUEASHLP-UHFKQKRJSA-N
• XLogP: 2.86
• TPSA: 138.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99572588) is (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2.

What is the InChIKey of (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is GQCRLEVUEASHLP-UHFKQKRJSA-N. The full InChI is InChI=1S/C30H38O8/c1-28-9-7-18(31)12-17(28)5-6-19-20-8-10-30(37,29(20,2)13-21(32)25(19)28)22(33)14-38-27(36)24-16-4-3-15(11-16)23(24)26(34)35/h3-4,12,15-16,19-21,23-25,32,37H,5-11,13-14H2,1-2H3,(H,34,35)/t15-,16-,19-,20-,21-,23-,24+,25+,28-,29-,30+/m0/s1.

What are the key properties of (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 526.63 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4R)-3-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99572588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).