[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol

C23H38O3 — CID 163080222

IUPAC[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
SMILESCC1(C)OC[C@@H]([C@@]2(C)CC[C@@]3(C)[C@@H](CC=C4[C@@H]3CCC[C@@]4(C)CO)C2)O1
InChIInChI=1S/C23H38O3/c1-20(2)25-14-19(26-20)21(3)11-12-23(5)16(13-21)8-9-17-18(23)7-6-10-22(17,4)15-24/h9,16,18-19,24H,6-8,10-15H2,1-5H3/t16-,18-,19-,21-,22-,23-/m0/s1
InChIKeyNHRGVCNVNSXKEO-YZKULWDZSA-N
MW362.55 g/mol
LogP5.08
Rot. Bonds2

About [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol

[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol (PubChem CID 163080222) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
PubChem CID163080222
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
SMILESCC1(C)OC[C@@H]([C@@]2(C)CC[C@@]3(C)[C@@H](CC=C4[C@@H]3CCC[C@@]4(C)CO)C2)O1
InChIInChI=1S/C23H38O3/c1-20(2)25-14-19(26-20)21(3)11-12-23(5)16(13-21)8-9-17-18(23)7-6-10-22(17,4)15-24/h9,16,18-19,24H,6-8,10-15H2,1-5H3/t16-,18-,19-,21-,22-,23-/m0/s1
InChIKeyNHRGVCNVNSXKEO-YZKULWDZSA-N
XLogP5.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
CID 101353098
(3S,10R,13S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 44263700
5-Androsten-3beta-ol-17-one ethyleneketal
CID 11823779
Sagittine B
CID 11647447
(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
CID 44626665
[(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol
CID 127031582
(1R,3S,4aS,4bR,7S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
CID 155565147
Sagittine C
CID 11496338
Sagittine F
CID 11497064
Sagittine E
CID 11598594
Sagittine D
CID 11641229
(2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
CID 46881128

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol?
The IUPAC name of [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol (CID 163080222) is [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol.
What is the SMILES notation for [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol?
The canonical SMILES for [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol is CC1(C)OC[C@@H]([C@@]2(C)CC[C@@]3(C)[C@@H](CC=C4[C@@H]3CCC[C@@]4(C)CO)C2)O1.
What is the InChIKey of [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol?
The InChIKey is NHRGVCNVNSXKEO-YZKULWDZSA-N. The full InChI is InChI=1S/C23H38O3/c1-20(2)25-14-19(26-20)21(3)11-12-23(5)16(13-21)8-9-17-18(23)7-6-10-22(17,4)15-24/h9,16,18-19,24H,6-8,10-15H2,1-5H3/t16-,18-,19-,21-,22-,23-/m0/s1.
What are the key properties of [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol?
[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol has a molecular weight of 362.55 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol is sourced from PubChem (CID 163080222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).