(2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol

C21H32O3 — CID 145196060

IUPAC(2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
SMILESCO[C@H]1CC2C(C)(C)[C@@H](O)CC[C@]2(C)c2cc(O)c(C(C)C)cc21
InChIInChI=1S/C21H32O3/c1-12(2)13-9-14-15(10-16(13)22)21(5)8-7-19(23)20(3,4)18(21)11-17(14)24-6/h9-10,12,17-19,22-23H,7-8,11H2,1-6H3/t17-,18?,19-,21+/m0/s1
InChIKeyJGRYVZFXUAEMRG-BRIHBJQLSA-N
MW332.48 g/mol
LogP4.66
Rot. Bonds2

About (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol

(2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol (PubChem CID 145196060) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol.

Molecular Properties

Compound Name(2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
PubChem CID145196060
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
SMILESCO[C@H]1CC2C(C)(C)[C@@H](O)CC[C@]2(C)c2cc(O)c(C(C)C)cc21
InChIInChI=1S/C21H32O3/c1-12(2)13-9-14-15(10-16(13)22)21(5)8-7-19(23)20(3,4)18(21)11-17(14)24-6/h9-10,12,17-19,22-23H,7-8,11H2,1-6H3/t17-,18?,19-,21+/m0/s1
InChIKeyJGRYVZFXUAEMRG-BRIHBJQLSA-N
XLogP4.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol with MolForge

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Related Compounds

1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 163002569
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,7-diol
CID 162849911
(4bS,8aR,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899516
(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899517
(4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
CID 101274446
methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 95790166
(2R,4aS,10aR)-2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 100854503
2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 14191448
4b,7,8,8-tetramethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
CID 162853466
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol?
The IUPAC name of (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol (CID 145196060) is (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol.
What is the SMILES notation for (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol?
The canonical SMILES for (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol is CO[C@H]1CC2C(C)(C)[C@@H](O)CC[C@]2(C)c2cc(O)c(C(C)C)cc21.
What is the InChIKey of (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol?
The InChIKey is JGRYVZFXUAEMRG-BRIHBJQLSA-N. The full InChI is InChI=1S/C21H32O3/c1-12(2)13-9-14-15(10-16(13)22)21(5)8-7-19(23)20(3,4)18(21)11-17(14)24-6/h9-10,12,17-19,22-23H,7-8,11H2,1-6H3/t17-,18?,19-,21+/m0/s1.
What are the key properties of (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol?
(2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol has a molecular weight of 332.48 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol is sourced from PubChem (CID 145196060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).