(1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one

C25H30O2 — CID 67783844

IUPAC(1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one
SMILESC[C@]12CC3c4ccccc4C[C@]45CCC(=O)C=C4CCC(C35)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C25H30O2/c1-24-14-20-18-5-3-2-4-15(18)13-25-11-10-17(26)12-16(25)6-7-19(23(20)25)21(24)8-9-22(24)27/h2-5,12,19-23,27H,6-11,13-14H2,1H3/t19?,20?,21-,22-,23?,24-,25+/m0/s1
InChIKeyNEJKHHIXOWDXJA-KXJHCICUSA-N
MW362.51 g/mol
LogP4.81
Rot. Bonds

About (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one

(1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one (PubChem CID 67783844) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one.

Molecular Properties

Compound Name(1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one
PubChem CID67783844
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name(1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one
SMILESC[C@]12CC3c4ccccc4C[C@]45CCC(=O)C=C4CCC(C35)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C25H30O2/c1-24-14-20-18-5-3-2-4-15(18)13-25-11-10-17(26)12-16(25)6-7-19(23(20)25)21(24)8-9-22(24)27/h2-5,12,19-23,27H,6-11,13-14H2,1H3/t19?,20?,21-,22-,23?,24-,25+/m0/s1
InChIKeyNEJKHHIXOWDXJA-KXJHCICUSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one with MolForge

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Related Compounds

(1S,11S,15R,16S)-5-(dimethylamino)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraene-12,21-dione
CID 67788008
(1S,9S,11S,12R,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(3-hydroxypropyl)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67783856
(1S,9S,11S,12S,15S,16S,24R)-5-(dimethylamino)-12-hydroxy-12-(methoxymethyl)-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67783915
11-[4-(disulfanyloxy)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142045613
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 145342861
11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane
CID 145342837
17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142045762
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one?
The IUPAC name of (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one (CID 67783844) is (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one.
What is the SMILES notation for (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one?
The canonical SMILES for (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one is C[C@]12CC3c4ccccc4C[C@]45CCC(=O)C=C4CCC(C35)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one?
The InChIKey is NEJKHHIXOWDXJA-KXJHCICUSA-N. The full InChI is InChI=1S/C25H30O2/c1-24-14-20-18-5-3-2-4-15(18)13-25-11-10-17(26)12-16(25)6-7-19(23(20)25)21(24)8-9-22(24)27/h2-5,12,19-23,27H,6-11,13-14H2,1H3/t19?,20?,21-,22-,23?,24-,25+/m0/s1.
What are the key properties of (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one?
(1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one has a molecular weight of 362.51 g/mol, XLogP of 4.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12S,15S,16S)-12-hydroxy-11-methylhexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3,5,7,19-tetraen-21-one is sourced from PubChem (CID 67783844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).