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

C31H54Br2O — CID 134934506

IUPAC1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Br)[C@@]4(Br)C[C@@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H54Br2O/c1-20(2)9-8-10-21(3)24-11-12-25-23-17-27(32)31(33)19-22(18-28(4,5)34)13-16-30(31,7)26(23)14-15-29(24,25)6/h20-27,34H,8-19H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,29-,30-,31+/m1/s1
InChIKeyGYAZUAMFWWLLCI-XVEDOVBLSA-N
MW602.58 g/mol
LogP9.78
Rot. Bonds7

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

1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol (PubChem CID 134934506) has the molecular formula C31H54Br2O and a molecular weight of 602.58 g/mol. Its IUPAC name is 1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol
PubChem CID134934506
Molecular FormulaC31H54Br2O
Molecular Weight602.58 g/mol
Exact Mass600.25
IUPAC Name1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Br)[C@@]4(Br)C[C@@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H54Br2O/c1-20(2)9-8-10-21(3)24-11-12-25-23-17-27(32)31(33)19-22(18-28(4,5)34)13-16-30(31,7)26(23)14-15-29(24,25)6/h20-27,34H,8-19H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,29-,30-,31+/m1/s1
InChIKeyGYAZUAMFWWLLCI-XVEDOVBLSA-N
XLogP9.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

[5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 3446891
[(3S,5R,6S,8R,9R,10R,13S,14R,17S)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 129448000
[(3R,5R,6S,8R,9R,10R,13S,14R,17R)-5-bromo-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031686
[(5R,10R,13R)-5-bromo-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 171036735
1-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol
CID 134881011
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6-diol
CID 56661828
(1S,2R,5S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 6453234
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol (CID 134934506) is 1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Br)[C@@]4(Br)C[C@@H](CC(C)(C)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol?
The InChIKey is GYAZUAMFWWLLCI-XVEDOVBLSA-N. The full InChI is InChI=1S/C31H54Br2O/c1-20(2)9-8-10-21(3)24-11-12-25-23-17-27(32)31(33)19-22(18-28(4,5)34)13-16-30(31,7)26(23)14-15-29(24,25)6/h20-27,34H,8-19H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,29-,30-,31+/m1/s1.
What are the key properties of 1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol?
1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol has a molecular weight of 602.58 g/mol, XLogP of 9.78, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 134934506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).