(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

C30H48O4 — CID 162993232

IUPAC(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
SMILESC[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C
InChIInChI=1S/C30H48O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,23-25,32-34H,9-12,14-16H2,1-7H3/t19-,20-,21-,23+,24+,25+,28-,29+,30-/m1/s1
InChIKeyDIAXRIQADLDGOJ-KHIWXDQASA-N
MW472.71 g/mol
LogP5.46
Rot. Bonds5

About (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

(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 (PubChem CID 162993232) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162993232
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(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
SMILESC[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C
InChIInChI=1S/C30H48O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,23-25,32-34H,9-12,14-16H2,1-7H3/t19-,20-,21-,23+,24+,25+,28-,29+,30-/m1/s1
InChIKeyDIAXRIQADLDGOJ-KHIWXDQASA-N
XLogP5.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.46
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 (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 with MolForge

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Related Compounds

[(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
(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,7R,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
CID 163045651
(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,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-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 101293615
(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
[(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate
CID 139318202
(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,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
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
(3S,7R,8S,9R,10R,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
CID 162860368
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is DIAXRIQADLDGOJ-KHIWXDQASA-N. The full InChI is InChI=1S/C30H48O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,23-25,32-34H,9-12,14-16H2,1-7H3/t19-,20-,21-,23+,24+,25+,28-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.71 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162993232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).