(3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C19H27BrO2 — CID 141169648

IUPAC(3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(CBr)CC[C@@H]12
InChIInChI=1S/C19H27BrO2/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h2,13-16,21H,3-11H2,1H3/t13-,14+,15-,16-,18-,19+/m0/s1
InChIKeyKGNXXSPWOUTNPN-ANPSJLJUSA-N
MW367.33 g/mol
LogP4.25
Rot. Bonds1

About (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 141169648) has the molecular formula C19H27BrO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID141169648
Molecular FormulaC19H27BrO2
Molecular Weight367.33 g/mol
Exact Mass366.12
IUPAC Name(3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(CBr)CC[C@@H]12
InChIInChI=1S/C19H27BrO2/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h2,13-16,21H,3-11H2,1H3/t13-,14+,15-,16-,18-,19+/m0/s1
InChIKeyKGNXXSPWOUTNPN-ANPSJLJUSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;triphenylstannane
CID 173369223
8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 21028950
(3S,8S,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14731523
(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetaldehyde
CID 11906033
(3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 140688079
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 131741439

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 141169648) is (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(CBr)CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is KGNXXSPWOUTNPN-ANPSJLJUSA-N. The full InChI is InChI=1S/C19H27BrO2/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h2,13-16,21H,3-11H2,1H3/t13-,14+,15-,16-,18-,19+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 367.33 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13R,14S)-13-(bromomethyl)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 141169648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).