(1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one

C21H28O4 — CID 12967291

IUPAC(1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one
SMILESCCOc1cc2c(cc1O)CC(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H28O4/c1-3-25-19-11-15-12(9-18(19)23)8-13(22)10-16-14(15)6-7-21(2)17(16)4-5-20(21)24/h9,11,14,16-17,20,23-24H,3-8,10H2,1-2H3/t14-,16-,17+,20+,21+/m1/s1
InChIKeySOIPLRPHJHQQGL-VBFRANPASA-N
MW344.45 g/mol
LogP3.58
Rot. Bonds2

About (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one

(1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one (PubChem CID 12967291) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name(1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one
PubChem CID12967291
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one
SMILESCCOc1cc2c(cc1O)CC(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H28O4/c1-3-25-19-11-15-12(9-18(19)23)8-13(22)10-16-14(15)6-7-21(2)17(16)4-5-20(21)24/h9,11,14,16-17,20,23-24H,3-8,10H2,1-2H3/t14-,16-,17+,20+,21+/m1/s1
InChIKeySOIPLRPHJHQQGL-VBFRANPASA-N
XLogP3.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one with MolForge

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Related Compounds

(9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol
CID 10832320
(6Z,8S,9S,13R,14R,17S)-2-ethoxy-6-hydroxyimino-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 93475837
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
(13S,17S)-2-(2-fluoroethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25023215
(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91311386
(13S)-13-methyl-2-(2,2,2-trifluoroethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54301289
(13S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 54289334
(8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91251295
ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 91587379
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
methyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 90915606
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one?
The IUPAC name of (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one (CID 12967291) is (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one.
What is the SMILES notation for (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one?
The canonical SMILES for (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one is CCOc1cc2c(cc1O)CC(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one?
The InChIKey is SOIPLRPHJHQQGL-VBFRANPASA-N. The full InChI is InChI=1S/C21H28O4/c1-3-25-19-11-15-12(9-18(19)23)8-13(22)10-16-14(15)6-7-21(2)17(16)4-5-20(21)24/h9,11,14,16-17,20,23-24H,3-8,10H2,1-2H3/t14-,16-,17+,20+,21+/m1/s1.
What are the key properties of (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one?
(1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one has a molecular weight of 344.45 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one is sourced from PubChem (CID 12967291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).