(7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid

C30H46O4 — CID 57264793

IUPAC(7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid
SMILESCCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)=C(C)CC(=O)O
InChIInChI=1S/C30H46O4/c1-6-21(20(3)17-27(32)33)8-7-19(2)24-11-12-25-26-10-9-22-18-23(31)13-14-29(22,5)30(26,34)16-15-28(24,25)4/h18-19,24-26,34H,6-17H2,1-5H3,(H,32,33)/t19-,24-,25+,26+,28-,29+,30-/m1/s1
InChIKeyONQBCWMRZCQFAA-YCNXTDHKSA-N
MW470.69 g/mol
LogP6.87
Rot. Bonds7

About (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid

(7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid (PubChem CID 57264793) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid.

Molecular Properties

Compound Name(7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid
PubChem CID57264793
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid
SMILESCCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)=C(C)CC(=O)O
InChIInChI=1S/C30H46O4/c1-6-21(20(3)17-27(32)33)8-7-19(2)24-11-12-25-26-10-9-22-18-23(31)13-14-29(22,5)30(26,34)16-15-28(24,25)4/h18-19,24-26,34H,6-17H2,1-5H3,(H,32,33)/t19-,24-,25+,26+,28-,29+,30-/m1/s1
InChIKeyONQBCWMRZCQFAA-YCNXTDHKSA-N
XLogP6.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid with MolForge

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Related Compounds

[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 166764359
(2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 90658865
2-[(8S,9S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethynyl acetate
CID 57109943
1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate
CID 70519233
(4R)-4-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121326851
(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3786327
methyl 4-(7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 14077681
2-[(8S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanal
CID 57140876
acetic acid;(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86745918

Frequently Asked Questions

What is the IUPAC name of (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid?
The IUPAC name of (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid (CID 57264793) is (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid.
What is the SMILES notation for (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid?
The canonical SMILES for (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid is CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)=C(C)CC(=O)O.
What is the InChIKey of (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid?
The InChIKey is ONQBCWMRZCQFAA-YCNXTDHKSA-N. The full InChI is InChI=1S/C30H46O4/c1-6-21(20(3)17-27(32)33)8-7-19(2)24-11-12-25-26-10-9-22-18-23(31)13-14-29(22,5)30(26,34)16-15-28(24,25)4/h18-19,24-26,34H,6-17H2,1-5H3,(H,32,33)/t19-,24-,25+,26+,28-,29+,30-/m1/s1.
What are the key properties of (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid?
(7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid has a molecular weight of 470.69 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid is sourced from PubChem (CID 57264793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).