(1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one

C19H25BrO2 — CID 91054757

IUPAC(1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C(Br)C(=O)CC[C@@H]43)C13CC3CC2O
InChIInChI=1S/C19H25BrO2/c1-18-7-6-12-11-3-5-15(21)17(20)13(11)2-4-14(12)19(18)9-10(19)8-16(18)22/h10-12,14,16,22H,2-9H2,1H3/t10?,11-,12-,14-,16?,18-,19?/m1/s1
InChIKeyWOCMVKQFPUVIJT-MHENCCHYSA-N
MW365.31 g/mol
LogP4.21
Rot. Bonds

About (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one

(1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one (PubChem CID 91054757) has the molecular formula C19H25BrO2 and a molecular weight of 365.31 g/mol. Its IUPAC name is (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one.

Molecular Properties

Compound Name(1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
PubChem CID91054757
Molecular FormulaC19H25BrO2
Molecular Weight365.31 g/mol
Exact Mass364.10
IUPAC Name(1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C(Br)C(=O)CC[C@@H]43)C13CC3CC2O
InChIInChI=1S/C19H25BrO2/c1-18-7-6-12-11-3-5-15(21)17(20)13(11)2-4-14(12)19(18)9-10(19)8-16(18)22/h10-12,14,16,22H,2-9H2,1H3/t10?,11-,12-,14-,16?,18-,19?/m1/s1
InChIKeyWOCMVKQFPUVIJT-MHENCCHYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one with MolForge

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Related Compounds

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CID 125124419
(1R,2S,4S,6R,7S,10S,11R)-6,15-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 69424787
4,17-dihydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14299614
(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
(3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one
CID 102131510
(8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90850558
(Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844711
(9aS)-3-hydroxy-3a,6-dimethyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 129095073
(3R,3aR)-3-hydroxy-3a,6-dimethyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 13084352
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174877215
(1S,2S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 129433767
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Frequently Asked Questions

What is the IUPAC name of (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
The IUPAC name of (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one (CID 91054757) is (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one.
What is the SMILES notation for (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
The canonical SMILES for (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one is C[C@]12CC[C@H]3[C@@H](CCC4=C(Br)C(=O)CC[C@@H]43)C13CC3CC2O.
What is the InChIKey of (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
The InChIKey is WOCMVKQFPUVIJT-MHENCCHYSA-N. The full InChI is InChI=1S/C19H25BrO2/c1-18-7-6-12-11-3-5-15(21)17(20)13(11)2-4-14(12)19(18)9-10(19)8-16(18)22/h10-12,14,16,22H,2-9H2,1H3/t10?,11-,12-,14-,16?,18-,19?/m1/s1.
What are the key properties of (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one?
(1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one has a molecular weight of 365.31 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,10S,11R)-15-bromo-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one is sourced from PubChem (CID 91054757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).