(1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid

C29H42O4 — CID 162987256

IUPAC(1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@]6(C)CC[C@]5(C(=O)O)[C@H]6C[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C29H42O4/c1-24(2)19-7-10-27(5)22(26(19,4)9-8-21(24)31)18(30)13-16-17-14-25(3)11-12-29(17,23(32)33)20(25)15-28(16,27)6/h13,17,19-22,31H,7-12,14-15H2,1-6H3,(H,32,33)/t17-,19+,20-,21-,22+,25+,26-,27+,28+,29+/m0/s1
InChIKeyMDHRYQYFFPFFEG-PEVXYCPISA-N
MW454.65 g/mol
LogP5.63
Rot. Bonds1

About (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid

(1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid (PubChem CID 162987256) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
PubChem CID162987256
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@]6(C)CC[C@]5(C(=O)O)[C@H]6C[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C29H42O4/c1-24(2)19-7-10-27(5)22(26(19,4)9-8-21(24)31)18(30)13-16-17-14-25(3)11-12-29(17,23(32)33)20(25)15-28(16,27)6/h13,17,19-22,31H,7-12,14-15H2,1-6H3,(H,32,33)/t17-,19+,20-,21-,22+,25+,26-,27+,28+,29+/m0/s1
InChIKeyMDHRYQYFFPFFEG-PEVXYCPISA-N
XLogP5.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 53393510
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67197437
(2R,4aR,6aS,6aR,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 170851295
(2S,4aS,6aR,6aS,6bS,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 124721092
(1R,2S,4S,5S,8R,10S,14R,15R,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
CID 162954195
(4aR,6aS,6bR,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 146158774
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 163048473
(2S,4aS,6aS,6bR,10S,12aS,14bS)-2-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 22804397

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?
The IUPAC name of (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid (CID 162987256) is (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid is CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@]6(C)CC[C@]5(C(=O)O)[C@H]6C[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?
The InChIKey is MDHRYQYFFPFFEG-PEVXYCPISA-N. The full InChI is InChI=1S/C29H42O4/c1-24(2)19-7-10-27(5)22(26(19,4)9-8-21(24)31)18(30)13-16-17-14-25(3)11-12-29(17,23(32)33)20(25)15-28(16,27)6/h13,17,19-22,31H,7-12,14-15H2,1-6H3,(H,32,33)/t17-,19+,20-,21-,22+,25+,26-,27+,28+,29+/m0/s1.
What are the key properties of (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid?
(1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid has a molecular weight of 454.65 g/mol, XLogP of 5.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,8R,10S,14R,15S,18S,20S)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid is sourced from PubChem (CID 162987256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).