(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid

C20H32O5 — CID 134975173

IUPAC(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid
SMILESCC(C)[C@@]12OC1[C@@]1(O)CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)C1C[C@@H]2O
InChIInChI=1S/C20H32O5/c1-11(2)20-14(21)10-13-17(3)7-5-8-18(4,16(22)23)12(17)6-9-19(13,24)15(20)25-20/h11-15,21,24H,5-10H2,1-4H3,(H,22,23)/t12-,13?,14+,15?,17+,18-,19-,20+/m1/s1
InChIKeyBPKNWZRUCKICNI-LGBPGKMISA-N
MW352.47 g/mol
LogP2.58
Rot. Bonds2

About (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid

(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid (PubChem CID 134975173) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid.

Molecular Properties

Compound Name(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid
PubChem CID134975173
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid
SMILESCC(C)[C@@]12OC1[C@@]1(O)CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)C1C[C@@H]2O
InChIInChI=1S/C20H32O5/c1-11(2)20-14(21)10-13-17(3)7-5-8-18(4,16(22)23)12(17)6-9-19(13,24)15(20)25-20/h11-15,21,24H,5-10H2,1-4H3,(H,22,23)/t12-,13?,14+,15?,17+,18-,19-,20+/m1/s1
InChIKeyBPKNWZRUCKICNI-LGBPGKMISA-N
XLogP2.58
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid with MolForge

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Related Compounds

methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate
CID 98520785
12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162918508
6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid
CID 78297548
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082
7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 163057472
(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 122164555
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(1R,5S,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162982739
(1R,4aR,6S,7R,9R,10aR)-6,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71578078

Frequently Asked Questions

What is the IUPAC name of (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid?
The IUPAC name of (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid (CID 134975173) is (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid.
What is the SMILES notation for (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid?
The canonical SMILES for (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid is CC(C)[C@@]12OC1[C@@]1(O)CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)C1C[C@@H]2O.
What is the InChIKey of (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid?
The InChIKey is BPKNWZRUCKICNI-LGBPGKMISA-N. The full InChI is InChI=1S/C20H32O5/c1-11(2)20-14(21)10-13-17(3)7-5-8-18(4,16(22)23)12(17)6-9-19(13,24)15(20)25-20/h11-15,21,24H,5-10H2,1-4H3,(H,22,23)/t12-,13?,14+,15?,17+,18-,19-,20+/m1/s1.
What are the key properties of (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid?
(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid is sourced from PubChem (CID 134975173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).