(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol

C20H34O4 — CID 162898290

IUPAC(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
SMILESC[C@]1([C@H](O)CO)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@H](O)[C@]3(C)CO)C1
InChIInChI=1S/C20H34O4/c1-18(17(24)11-21)8-9-19(2)13(10-18)4-5-15-14(19)6-7-16(23)20(15,3)12-22/h5,13-14,16-17,21-24H,4,6-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20+/m0/s1
InChIKeyLPKFXUXEIDWKHQ-GMEBVZIWSA-N
MW338.49 g/mol
LogP2.25
Rot. Bonds3

About (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol

(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol (PubChem CID 162898290) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
PubChem CID162898290
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
SMILESC[C@]1([C@H](O)CO)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@H](O)[C@]3(C)CO)C1
InChIInChI=1S/C20H34O4/c1-18(17(24)11-21)8-9-19(2)13(10-18)4-5-15-14(19)6-7-16(23)20(15,3)12-22/h5,13-14,16-17,21-24H,4,6-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20+/m0/s1
InChIKeyLPKFXUXEIDWKHQ-GMEBVZIWSA-N
XLogP2.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

[7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-2-yl] acetate
CID 14395502
(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 163032866
(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5320995
[(1R,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 172883439
[2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate
CID 162886798
1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol
CID 91895306
[(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol
CID 101449335
(3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
CID 162924434
(3S,4S,7R,8R,9S,10S,13R,14S,17R)-4-(hydroxymethyl)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 163047238
[2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate
CID 162850902
(3S,10S,13R)-17-[(2R)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169180151
(2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol
CID 163072986

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol (CID 162898290) is (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol is C[C@]1([C@H](O)CO)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@H](O)[C@]3(C)CO)C1.
What is the InChIKey of (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol?
The InChIKey is LPKFXUXEIDWKHQ-GMEBVZIWSA-N. The full InChI is InChI=1S/C20H34O4/c1-18(17(24)11-21)8-9-19(2)13(10-18)4-5-15-14(19)6-7-16(23)20(15,3)12-22/h5,13-14,16-17,21-24H,4,6-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol?
(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol has a molecular weight of 338.49 g/mol, XLogP of 2.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol is sourced from PubChem (CID 162898290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).