2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid

C20H32O5 — CID 15887711

IUPAC2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid
SMILESCOC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@H]1CC(=O)O
InChIInChI=1S/C20H32O5/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2,18(24)25-3)16(14)11-17(22)23/h12-16,21H,4-11H2,1-3H3,(H,22,23)/t12-,13-,14+,15-,16-,19-,20-/m0/s1
InChIKeyGBBOAOIFNQYHNM-JQRWAZLNSA-N
MW352.47 g/mol
LogP3.24
Rot. Bonds3

About 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid

2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid (PubChem CID 15887711) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid
PubChem CID15887711
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid
SMILESCOC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@H]1CC(=O)O
InChIInChI=1S/C20H32O5/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2,18(24)25-3)16(14)11-17(22)23/h12-16,21H,4-11H2,1-3H3,(H,22,23)/t12-,13-,14+,15-,16-,19-,20-/m0/s1
InChIKeyGBBOAOIFNQYHNM-JQRWAZLNSA-N
XLogP3.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid with MolForge

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Related Compounds

methyl (1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-1-(2-methoxy-2-oxoethyl)-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylate
CID 15887710
2-[[(5S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]acetic acid
CID 170413356
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 87549788
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177
(8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140471
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]formamide
CID 14056202
2-[(3R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 11868761
methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 125031623
methyl 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate
CID 3401652
(3R)-3-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145177554
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
2-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 91746648

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid (CID 15887711) is 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid is COC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid?
The InChIKey is GBBOAOIFNQYHNM-JQRWAZLNSA-N. The full InChI is InChI=1S/C20H32O5/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2,18(24)25-3)16(14)11-17(22)23/h12-16,21H,4-11H2,1-3H3,(H,22,23)/t12-,13-,14+,15-,16-,19-,20-/m0/s1.
What are the key properties of 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid?
2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid has a molecular weight of 352.47 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aS,4bS,7S,8aS,10aR)-7-hydroxy-2-methoxycarbonyl-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]acetic acid is sourced from PubChem (CID 15887711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).