1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone

C26H42O3 — CID 99565822

IUPAC1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@@H](C)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H42O3/c1-16-13-20-21(24(4)11-8-19(28)15-26(16,24)29)9-12-23(3)22(20)14-18-7-5-6-10-25(18,23)17(2)27/h16,18-22,28-29H,5-15H2,1-4H3/t16-,18+,19-,20-,21+,22+,23+,24-,25-,26+/m1/s1
InChIKeyPATZWJFBWJISFP-NKNRJSGTSA-N
MW402.62 g/mol
LogP5.13
Rot. Bonds1

About 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone

1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone (PubChem CID 99565822) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone
PubChem CID99565822
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@@H](C)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H42O3/c1-16-13-20-21(24(4)11-8-19(28)15-26(16,24)29)9-12-23(3)22(20)14-18-7-5-6-10-25(18,23)17(2)27/h16,18-22,28-29H,5-15H2,1-4H3/t16-,18+,19-,20-,21+,22+,23+,24-,25-,26+/m1/s1
InChIKeyPATZWJFBWJISFP-NKNRJSGTSA-N
XLogP5.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone with MolForge

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Related Compounds

1-[(1S,2S,4R,9S,10S,13S,14R,17S,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 99569603
1-[(1S,2R,4R,9R,10S,13S,14R,17R,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 124898474
1-[(1S,2S,4S,9R,10S,13S,14R,17S,19R,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 99568204
[(2R,4aR,4bR,6aR,6bR,10aS,11aR,11bR,13R,13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
CID 129448612
[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
CID 17388611
1-[(8S,9S,10R,13S,14S,17S)-3,5-dihydroxy-6,10,13,16-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 22296221
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70819814
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
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
(4aR,4bR,6aS,6bR,10aR,11aR,11bR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
CID 11876184
(4aR,6aS,6bS,10aR,13S)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-one
CID 101006675
(1R,2R,4R,5'R,6R,7R,8S,9S,12R,13R,16R,18S,19S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol
CID 124910139

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone?
The IUPAC name of 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone (CID 99565822) is 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone.
What is the SMILES notation for 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone?
The canonical SMILES for 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone is CC(=O)[C@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@@H](C)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone?
The InChIKey is PATZWJFBWJISFP-NKNRJSGTSA-N. The full InChI is InChI=1S/C26H42O3/c1-16-13-20-21(24(4)11-8-19(28)15-26(16,24)29)9-12-23(3)22(20)14-18-7-5-6-10-25(18,23)17(2)27/h16,18-22,28-29H,5-15H2,1-4H3/t16-,18+,19-,20-,21+,22+,23+,24-,25-,26+/m1/s1.
What are the key properties of 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone?
1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone has a molecular weight of 402.62 g/mol, XLogP of 5.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,4bS,6aS,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-dihydroxy-4a,6a,13-trimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-6b-yl]ethanone is sourced from PubChem (CID 99565822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).