(1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid

C20H28O3 — CID 132553898

IUPAC(1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)[C@@H](O)CC1(C)[C@H](C(=O)O)CCCC21C
InChIInChI=1S/C20H28O3/c1-12(2)13-7-8-15-14(10-13)17(21)11-20(4)16(18(22)23)6-5-9-19(15,20)3/h7-8,10,12,16-17,21H,5-6,9,11H2,1-4H3,(H,22,23)/t16-,17-,19?,20?/m0/s1
InChIKeyLFNPPWKXTCOKPM-BEEJXANESA-N
MW316.44 g/mol
LogP4.40
Rot. Bonds2

About (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid

(1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 132553898) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid
PubChem CID132553898
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)[C@@H](O)CC1(C)[C@H](C(=O)O)CCCC21C
InChIInChI=1S/C20H28O3/c1-12(2)13-7-8-15-14(10-13)17(21)11-20(4)16(18(22)23)6-5-9-19(15,20)3/h7-8,10,12,16-17,21H,5-6,9,11H2,1-4H3,(H,22,23)/t16-,17-,19?,20?/m0/s1
InChIKeyLFNPPWKXTCOKPM-BEEJXANESA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid (CID 132553898) is (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1ccc2c(c1)[C@@H](O)CC1(C)[C@H](C(=O)O)CCCC21C.
What is the InChIKey of (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is LFNPPWKXTCOKPM-BEEJXANESA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)13-7-8-15-14(10-13)17(21)11-20(4)16(18(22)23)6-5-9-19(15,20)3/h7-8,10,12,16-17,21H,5-6,9,11H2,1-4H3,(H,22,23)/t16-,17-,19?,20?/m0/s1.
What are the key properties of (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid?
(1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-9-hydroxy-4a,10a-dimethyl-7-propan-2-yl-1,2,3,4,9,10-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 132553898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).