(2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid

C29H40O5 — CID 15011390

IUPAC(2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid
SMILESCC(C)c1ccoc1C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40O5/c1-16(2)18-10-12-34-26(18)14-20(27(32)33)22-8-7-21-19-6-5-17-13-24(30)25(31)15-29(17,4)23(19)9-11-28(21,22)3/h10,12,15-17,19-23,31H,5-9,11,13-14H2,1-4H3,(H,32,33)/t17-,19+,20-,21+,22-,23+,28+,29+/m1/s1
InChIKeyNNQATDLHEVXZGQ-HSIUUWGFSA-N
MW468.63 g/mol
LogP6.54
Rot. Bonds5

About (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid

(2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid (PubChem CID 15011390) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid
PubChem CID15011390
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name(2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid
SMILESCC(C)c1ccoc1C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H40O5/c1-16(2)18-10-12-34-26(18)14-20(27(32)33)22-8-7-21-19-6-5-17-13-24(30)25(31)15-29(17,4)23(19)9-11-28(21,22)3/h10,12,15-17,19-23,31H,5-9,11,13-14H2,1-4H3,(H,32,33)/t17-,19+,20-,21+,22-,23+,28+,29+/m1/s1
InChIKeyNNQATDLHEVXZGQ-HSIUUWGFSA-N
XLogP6.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid with MolForge

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Related Compounds

2-(3-hydroxy-10,13-dimethyl-2-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-3-(3-propan-2-ylfuran-2-yl)propanoic acid
CID 71345730
2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
CID 162942796
3-[(5S,8S,9S,10S,13R,14S,17S)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 70538655
methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 46179749
(2S)-2-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid;hydrate
CID 139055919
(2Z,5S,8R,9S,10S,13R,14S,17R)-2-[hydroxy(phenyl)methylidene]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99566091
(8R,9R,10S,13S,14S)-17-hydroxy-2,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57495132
[(2S)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 162800534
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 132503748
4-[(5R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162477961
(4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7055678
(2E,10S,13R,17R)-2-benzylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 134836667

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid?
The IUPAC name of (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid (CID 15011390) is (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid is CC(C)c1ccoc1C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid?
The InChIKey is NNQATDLHEVXZGQ-HSIUUWGFSA-N. The full InChI is InChI=1S/C29H40O5/c1-16(2)18-10-12-34-26(18)14-20(27(32)33)22-8-7-21-19-6-5-17-13-24(30)25(31)15-29(17,4)23(19)9-11-28(21,22)3/h10,12,15-17,19-23,31H,5-9,11,13-14H2,1-4H3,(H,32,33)/t17-,19+,20-,21+,22-,23+,28+,29+/m1/s1.
What are the key properties of (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid?
(2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid has a molecular weight of 468.63 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5R,8S,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(3-propan-2-ylfuran-2-yl)propanoic acid is sourced from PubChem (CID 15011390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).