[(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

C34H58Br2O2 — CID 129448000

IUPAC[(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
SMILESCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3C[C@H](Br)[C@@]2(Br)C1
InChIInChI=1S/C34H58Br2O2/c1-7-8-9-10-14-31(37)38-25-17-20-33(6)29-18-19-32(5)27(24(4)13-11-12-23(2)3)15-16-28(32)26(29)21-30(35)34(33,36)22-25/h23-30H,7-22H2,1-6H3/t24-,25+,26-,27+,28-,29-,30+,32+,33-,34+/m1/s1
InChIKeyPDBJUWKMSORENK-UWSKSIGRSA-N
MW658.64 g/mol
LogP10.88
Rot. Bonds11

About [(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

[(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 (PubChem CID 129448000) has the molecular formula C34H58Br2O2 and a molecular weight of 658.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129448000
Molecular FormulaC34H58Br2O2
Molecular Weight658.64 g/mol
Exact Mass656.28
IUPAC Name[(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
SMILESCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3C[C@H](Br)[C@@]2(Br)C1
InChIInChI=1S/C34H58Br2O2/c1-7-8-9-10-14-31(37)38-25-17-20-33(6)29-18-19-32(5)27(24(4)13-11-12-23(2)3)15-16-28(32)26(29)21-30(35)34(33,36)22-25/h23-30H,7-22H2,1-6H3/t24-,25+,26-,27+,28-,29-,30+,32+,33-,34+/m1/s1
InChIKeyPDBJUWKMSORENK-UWSKSIGRSA-N
XLogP10.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.64
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 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
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 5249247
[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 69167328
[(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
[(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
[(1S,2R,5S,7R,9S,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-yl] butanoate
CID 45487927
[(1S,2R,5S,7S,9R,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-yl] 8-(3-octyloxiran-2-yl)octanoate
CID 102320309
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-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] hexanoate
CID 170166272
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
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 69167517
[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate
CID 124902764
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54577898

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3C[C@H](Br)[C@@]2(Br)C1.
What is the InChIKey of [(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?
The InChIKey is PDBJUWKMSORENK-UWSKSIGRSA-N. The full InChI is InChI=1S/C34H58Br2O2/c1-7-8-9-10-14-31(37)38-25-17-20-33(6)29-18-19-32(5)27(24(4)13-11-12-23(2)3)15-16-28(32)26(29)21-30(35)34(33,36)22-25/h23-30H,7-22H2,1-6H3/t24-,25+,26-,27+,28-,29-,30+,32+,33-,34+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 658.64 g/mol, XLogP of 10.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129448000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).