(3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C24H41BrO — CID 146659863

IUPAC(3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)CBr)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H41BrO/c1-5-24-13-12-22(3,26)14-17(24)6-7-18-20-9-8-19(16(2)15-25)23(20,4)11-10-21(18)24/h16-21,26H,5-15H2,1-4H3/t16?,17-,18+,19-,20+,21+,22-,23-,24+/m1/s1
InChIKeyPJAHKAZBVNNLFL-NHGWKNFJSA-N
MW425.50 g/mol
LogP6.82
Rot. Bonds3

About (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 146659863) has the molecular formula C24H41BrO and a molecular weight of 425.50 g/mol. Its IUPAC name is (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID146659863
Molecular FormulaC24H41BrO
Molecular Weight425.50 g/mol
Exact Mass424.23
IUPAC Name(3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)CBr)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H41BrO/c1-5-24-13-12-22(3,26)14-17(24)6-7-18-20-9-8-19(16(2)15-25)23(20,4)11-10-21(18)24/h16-21,26H,5-15H2,1-4H3/t16?,17-,18+,19-,20+,21+,22-,23-,24+/m1/s1
InChIKeyPJAHKAZBVNNLFL-NHGWKNFJSA-N
XLogP6.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
10-(ethoxymethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123227217
(3R,5S,8S,10S,13S,17S)-10-ethyl-17-(1-hydroxyethyl)-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142612868
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 22950348
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135209405
CID 159755422
CID 159755422
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102592
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102593
3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123740678
(3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170287580
2-bromo-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-ethyl-5-hydroxy-5,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
CID 167407611

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 146659863) is (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)CBr)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is PJAHKAZBVNNLFL-NHGWKNFJSA-N. The full InChI is InChI=1S/C24H41BrO/c1-5-24-13-12-22(3,26)14-17(24)6-7-18-20-9-8-19(16(2)15-25)23(20,4)11-10-21(18)24/h16-21,26H,5-15H2,1-4H3/t16?,17-,18+,19-,20+,21+,22-,23-,24+/m1/s1.
What are the key properties of (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 425.50 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146659863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).