(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one

C19H28O3 — CID 22793101

IUPAC(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
SMILESC[C@]12C(CC[C@@H]3[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@H]31)CC(=O)C1OC12
InChIInChI=1S/C19H28O3/c1-18-8-7-13-11(12(18)5-6-15(18)21)4-3-10-9-14(20)16-17(22-16)19(10,13)2/h10-13,15-17,21H,3-9H2,1-2H3/t10?,11-,12-,13-,15-,16?,17?,18-,19-/m0/s1
InChIKeyXRMDTNFORYAJOL-NAZRZWLVSA-N
MW304.43 g/mol
LogP2.95
Rot. Bonds

About (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one

(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one (PubChem CID 22793101) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one.

Molecular Properties

Compound Name(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
PubChem CID22793101
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
SMILESC[C@]12C(CC[C@@H]3[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@H]31)CC(=O)C1OC12
InChIInChI=1S/C19H28O3/c1-18-8-7-13-11(12(18)5-6-15(18)21)4-3-10-9-14(20)16-17(22-16)19(10,13)2/h10-13,15-17,21H,3-9H2,1-2H3/t10?,11-,12-,13-,15-,16?,17?,18-,19-/m0/s1
InChIKeyXRMDTNFORYAJOL-NAZRZWLVSA-N
XLogP2.95
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one with MolForge

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Related Compounds

(1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 87553445
(3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 45043806
(1S,5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11869653
(1R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99568066
(1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 86735381
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(8R,9S,10R,13S,14S,17S)-1-ethenyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 174483993
(2E,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51066539
(1S,2S,3S,7R,10S,13S,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-(3-methylphenyl)-4-oxa-5-azapentacyclo[11.7.0.02,10.03,7.014,18]icos-5-en-8-one
CID 102139143
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 54572735

Frequently Asked Questions

What is the IUPAC name of (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
The IUPAC name of (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one (CID 22793101) is (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one.
What is the SMILES notation for (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
The canonical SMILES for (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one is C[C@]12C(CC[C@@H]3[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@H]31)CC(=O)C1OC12.
What is the InChIKey of (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
The InChIKey is XRMDTNFORYAJOL-NAZRZWLVSA-N. The full InChI is InChI=1S/C19H28O3/c1-18-8-7-13-11(12(18)5-6-15(18)21)4-3-10-9-14(20)16-17(22-16)19(10,13)2/h10-13,15-17,21H,3-9H2,1-2H3/t10?,11-,12-,13-,15-,16?,17?,18-,19-/m0/s1.
What are the key properties of (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one has a molecular weight of 304.43 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one is sourced from PubChem (CID 22793101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).