(1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde

C30H50O4 — CID 139493257

IUPAC(1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde
SMILESCC(C/C=C/C(C)(C)O)C1CC[C@@]2(C)[C@@H](C=O)[C@@H](O)/C=C3\[C@H](CCC[C@]12C)CC[C@H](O)C3(C)C
InChIInChI=1S/C30H50O4/c1-20(10-8-15-27(2,3)34)22-14-17-30(7)24(19-31)25(32)18-23-21(11-9-16-29(22,30)6)12-13-26(33)28(23,4)5/h8,15,18-22,24-26,32-34H,9-14,16-17H2,1-7H3/b15-8+,23-18+/t20?,21-,22?,24+,25+,26+,29-,30+/m1/s1
InChIKeySPFFWQSXHNQXKH-OHRHSILRSA-N
MW474.73 g/mol
LogP5.85
Rot. Bonds5

About (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde

(1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde (PubChem CID 139493257) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde.

Molecular Properties

Compound Name(1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde
PubChem CID139493257
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde
SMILESCC(C/C=C/C(C)(C)O)C1CC[C@@]2(C)[C@@H](C=O)[C@@H](O)/C=C3\[C@H](CCC[C@]12C)CC[C@H](O)C3(C)C
InChIInChI=1S/C30H50O4/c1-20(10-8-15-27(2,3)34)22-14-17-30(7)24(19-31)25(32)18-23-21(11-9-16-29(22,30)6)12-13-26(33)28(23,4)5/h8,15,18-22,24-26,32-34H,9-14,16-17H2,1-7H3/b15-8+,23-18+/t20?,21-,22?,24+,25+,26+,29-,30+/m1/s1
InChIKeySPFFWQSXHNQXKH-OHRHSILRSA-N
XLogP5.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde with MolForge

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Related Compounds

(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
CID 162993232
(3S,7S,9S,13R,14S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 16738771
(3S,7S,8R,9S,10S,12R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 44607278
(3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 102476180
(3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162921108
[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 139318192
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
[(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate
CID 139318074
(1S,3R,12S,16R)-15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 146156521
(3R,6S,7S,8S,11S,12S,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 171319640
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol
CID 163006647
7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162907525

Frequently Asked Questions

What is the IUPAC name of (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde?
The IUPAC name of (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde (CID 139493257) is (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde.
What is the SMILES notation for (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde?
The canonical SMILES for (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde is CC(C/C=C/C(C)(C)O)C1CC[C@@]2(C)[C@@H](C=O)[C@@H](O)/C=C3\[C@H](CCC[C@]12C)CC[C@H](O)C3(C)C.
What is the InChIKey of (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde?
The InChIKey is SPFFWQSXHNQXKH-OHRHSILRSA-N. The full InChI is InChI=1S/C30H50O4/c1-20(10-8-15-27(2,3)34)22-14-17-30(7)24(19-31)25(32)18-23-21(11-9-16-29(22,30)6)12-13-26(33)28(23,4)5/h8,15,18-22,24-26,32-34H,9-14,16-17H2,1-7H3/b15-8+,23-18+/t20?,21-,22?,24+,25+,26+,29-,30+/m1/s1.
What are the key properties of (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde?
(1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde has a molecular weight of 474.73 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde is sourced from PubChem (CID 139493257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).