(1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one

C20H28O3 — CID 163199118

IUPAC(1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4(O)CC(O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O
InChIInChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11?,12-,13-,14+,15+,16-,18+,19-,20?/m1/s1
InChIKeyIYCDFUCBUZDDIU-XOPRWLHASA-N
MW316.44 g/mol
LogP2.71
Rot. Bonds

About (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one

(1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one (PubChem CID 163199118) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one.

Molecular Properties

Compound Name(1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one
PubChem CID163199118
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4(O)CC(O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O
InChIInChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11?,12-,13-,14+,15+,16-,18+,19-,20?/m1/s1
InChIKeyIYCDFUCBUZDDIU-XOPRWLHASA-N
XLogP2.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one with MolForge

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Related Compounds

[(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate
CID 158771043
(1R,2R,4S,5R,7S,10R,11S,14S,16S,18S,19S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 99564879
(14S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 71120031
(1R,2R,4R,5R,7S,10R,11S,14S,16S,18S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 134832488
(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol
CID 163199117
(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
CID 141110169
CID 70830592
CID 70830592
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70819814
[(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-16-oxo-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-5-yl] acetate
CID 139071299
(7S,11R)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6,14-dione
CID 143801849
(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate
CID 13075953
(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
CID 11243586

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one?
The IUPAC name of (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one (CID 163199118) is (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one.
What is the SMILES notation for (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one?
The canonical SMILES for (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one is C[C@]12CC[C@H]3[C@@H](C=CC4(O)CC(O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1C2=O.
What is the InChIKey of (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one?
The InChIKey is IYCDFUCBUZDDIU-XOPRWLHASA-N. The full InChI is InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11?,12-,13-,14+,15+,16-,18+,19-,20?/m1/s1.
What are the key properties of (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one?
(1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one has a molecular weight of 316.44 g/mol, XLogP of 2.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one is sourced from PubChem (CID 163199118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).