3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal

C30H50O2 — CID 162887037

IUPAC3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@]4(C)CCC(C)(C)[C@H](O)[C@@H]4CC[C@@]32C)[C@@]1(C)CCC=O
InChIInChI=1S/C30H50O2/c1-20(2)21-12-15-29(7)23(27(21,5)14-9-19-31)10-11-24-28(6)18-17-26(3,4)25(32)22(28)13-16-30(24,29)8/h19,21-25,32H,1,9-18H2,2-8H3/t21-,22-,23+,24+,25+,27-,28+,29-,30-/m0/s1
InChIKeyIMZJFFRPDSNASW-VLXMDZSCSA-N
MW442.73 g/mol
LogP7.59
Rot. Bonds4

About 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal

3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal (PubChem CID 162887037) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal
PubChem CID162887037
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@]4(C)CCC(C)(C)[C@H](O)[C@@H]4CC[C@@]32C)[C@@]1(C)CCC=O
InChIInChI=1S/C30H50O2/c1-20(2)21-12-15-29(7)23(27(21,5)14-9-19-31)10-11-24-28(6)18-17-26(3,4)25(32)22(28)13-16-30(24,29)8/h19,21-25,32H,1,9-18H2,2-8H3/t21-,22-,23+,24+,25+,27-,28+,29-,30-/m0/s1
InChIKeyIMZJFFRPDSNASW-VLXMDZSCSA-N
XLogP7.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal with MolForge

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Related Compounds

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3-[6,9a,9b-trimethyl-3-(2-methyl-5-oxooxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
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3-[6,9a,9b-trimethyl-3-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
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N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide
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10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one
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3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 93001523
(3S,4S,5R,8R,9R,10R,13S,14R)-4-(2-carboxyethyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal?
The IUPAC name of 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal (CID 162887037) is 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal.
What is the SMILES notation for 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal?
The canonical SMILES for 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal is C=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@]4(C)CCC(C)(C)[C@H](O)[C@@H]4CC[C@@]32C)[C@@]1(C)CCC=O.
What is the InChIKey of 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal?
The InChIKey is IMZJFFRPDSNASW-VLXMDZSCSA-N. The full InChI is InChI=1S/C30H50O2/c1-20(2)21-12-15-29(7)23(27(21,5)14-9-19-31)10-11-24-28(6)18-17-26(3,4)25(32)22(28)13-16-30(24,29)8/h19,21-25,32H,1,9-18H2,2-8H3/t21-,22-,23+,24+,25+,27-,28+,29-,30-/m0/s1.
What are the key properties of 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal?
3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal has a molecular weight of 442.73 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal is sourced from PubChem (CID 162887037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).