(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one

C23H32O4 — CID 71770712

IUPAC(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one
SMILESCC(=O)c1c(O)c(C(C)C)cc2c(c1=O)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C23H32O4/c1-13(2)16-11-15-7-8-18-22(4,5)9-6-10-23(18,27)12-17(15)21(26)19(14(3)24)20(16)25/h11,13,18,25,27H,6-10,12H2,1-5H3/t18-,23-/m0/s1
InChIKeyCZCNOWAZNPUCJO-MBSDFSHPSA-N
MW372.51 g/mol
LogP4.12
Rot. Bonds2

About (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one

(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one (PubChem CID 71770712) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one.

Molecular Properties

Compound Name(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one
PubChem CID71770712
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one
SMILESCC(=O)c1c(O)c(C(C)C)cc2c(c1=O)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C23H32O4/c1-13(2)16-11-15-7-8-18-22(4,5)9-6-10-23(18,27)12-17(15)21(26)19(14(3)24)20(16)25/h11,13,18,25,27H,6-10,12H2,1-5H3/t18-,23-/m0/s1
InChIKeyCZCNOWAZNPUCJO-MBSDFSHPSA-N
XLogP4.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one with MolForge

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Related Compounds

(1R,6S,11S,19R,24S,29S)-6,24-dihydroxy-10,10,28,28-tetramethyl-16,19-di(propan-2-yl)-2,18-dioxaheptacyclo[17.13.0.03,17.04,14.06,11.022,32.024,29]dotriaconta-3,14,16,22(32)-tetraene-20,21-dione
CID 11607007
(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine
CID 158310073
5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 14314747
methyl (4aS,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 162996819
4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one
CID 73240473
(4aR)-6-acetyloxy-5-methoxycarbonyl-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 59919882
6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
CID 500009
(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one
CID 155535490
[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
CID 177108058
(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
CID 162943540
(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
CID 162956023
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one?
The IUPAC name of (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one (CID 71770712) is (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one.
What is the SMILES notation for (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one?
The canonical SMILES for (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one is CC(=O)c1c(O)c(C(C)C)cc2c(c1=O)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one?
The InChIKey is CZCNOWAZNPUCJO-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H32O4/c1-13(2)16-11-15-7-8-18-22(4,5)9-6-10-23(18,27)12-17(15)21(26)19(14(3)24)20(16)25/h11,13,18,25,27H,6-10,12H2,1-5H3/t18-,23-/m0/s1.
What are the key properties of (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one?
(3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one has a molecular weight of 372.51 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-15-acetyl-3,14-dihydroxy-7,7-dimethyl-13-propan-2-yltricyclo[9.5.0.03,8]hexadeca-1(11),12,14-trien-16-one is sourced from PubChem (CID 71770712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).