1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone

C22H34O3 — CID 71405190

IUPAC1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
SMILESCC(=O)[C@@]1(O)CCC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H34O3/c1-14(23)22(25)10-4-5-19-17-7-6-15-13-16(24)8-11-20(15,2)18(17)9-12-21(19,22)3/h6,16-19,24-25H,4-5,7-13H2,1-3H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1
InChIKeyQBNQGIWYOQJMHJ-YRCTWBNTSA-N
MW346.51 g/mol
LogP4.02
Rot. Bonds1

About 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone

1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone (PubChem CID 71405190) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
PubChem CID71405190
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
SMILESCC(=O)[C@@]1(O)CCC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H34O3/c1-14(23)22(25)10-4-5-19-17-7-6-15-13-16(24)8-11-20(15,2)18(17)9-12-21(19,22)3/h6,16-19,24-25H,4-5,7-13H2,1-3H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1
InChIKeyQBNQGIWYOQJMHJ-YRCTWBNTSA-N
XLogP4.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone with MolForge

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Related Compounds

2,2,2-trideuterio-1-[(10R,13S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 171036127
methyl (17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 45044744
methyl (3R,8R,9R,10R,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125027885
1-[(3S,8R,9R,10R,13S,14S,15R,17R)-3,15,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 162958369
1-[(3S,8R,9S,10R,13S,14S,17R)-17-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71456230
(3R,8S,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 99572516
2-bromo-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 23253654
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721
[2-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3106526
1-[(3S,8S,10R,13S)-3-hydroxy-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129162590
1-[(2S,4aR,4bR,6aR,6bR,10aR,11aR,11bS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 124899393
1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone
CID 2854334

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone?
The IUPAC name of 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone (CID 71405190) is 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone?
The canonical SMILES for 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone is CC(=O)[C@@]1(O)CCC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone?
The InChIKey is QBNQGIWYOQJMHJ-YRCTWBNTSA-N. The full InChI is InChI=1S/C22H34O3/c1-14(23)22(25)10-4-5-19-17-7-6-15-13-16(24)8-11-20(15,2)18(17)9-12-21(19,22)3/h6,16-19,24-25H,4-5,7-13H2,1-3H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone?
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone has a molecular weight of 346.51 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone is sourced from PubChem (CID 71405190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).