2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal

C29H46O3 — CID 89057444

IUPAC2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal
SMILESCC(C=O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C29H46O3/c1-18(16-30)20-8-13-29(17-31)15-14-27(4)22(25(20)29)6-7-24-26(3)11-10-23(32)19(2)21(26)9-12-28(24,27)5/h16,18-22,24-25,31H,6-15,17H2,1-5H3/t18?,19?,20-,21-,22+,24+,25+,26-,27+,28+,29+/m0/s1
InChIKeyCBRPLLJUZDYWGD-PAHZVSMBSA-N
MW442.68 g/mol
LogP6.07
Rot. Bonds3

About 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal

2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal (PubChem CID 89057444) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal.

Molecular Properties

Compound Name2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal
PubChem CID89057444
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal
SMILESCC(C=O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C29H46O3/c1-18(16-30)20-8-13-29(17-31)15-14-27(4)22(25(20)29)6-7-24-26(3)11-10-23(32)19(2)21(26)9-12-28(24,27)5/h16,18-22,24-25,31H,6-15,17H2,1-5H3/t18?,19?,20-,21-,22+,24+,25+,26-,27+,28+,29+/m0/s1
InChIKeyCBRPLLJUZDYWGD-PAHZVSMBSA-N
XLogP6.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal with MolForge

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Related Compounds

[(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 89312725
(1R,3aS,5aR,5bR,7aS,8R,11aS,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 118715313
(2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
CID 11944899
1-[3-[[3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-oxopropan-2-yl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 123934851
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54760692
[1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol
CID 90759060
(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 24852171
(1R,2R,5S,9R,10R,13R,14R,15S,18R)-1,2,9,18-tetramethyl-15-propan-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosan-6-one
CID 132605566
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-5-oxopentanoic acid
CID 3013536
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[(2R)-1-oxopropan-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-methylimidazole-1-carboxylate
CID 46906213
(3aS,5aR,5bR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-[(2S)-2-methyloxiran-2-yl]-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 89225011
5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 91207062

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal?
The IUPAC name of 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal (CID 89057444) is 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal.
What is the SMILES notation for 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal?
The canonical SMILES for 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal is CC(C=O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal?
The InChIKey is CBRPLLJUZDYWGD-PAHZVSMBSA-N. The full InChI is InChI=1S/C29H46O3/c1-18(16-30)20-8-13-29(17-31)15-14-27(4)22(25(20)29)6-7-24-26(3)11-10-23(32)19(2)21(26)9-12-28(24,27)5/h16,18-22,24-25,31H,6-15,17H2,1-5H3/t18?,19?,20-,21-,22+,24+,25+,26-,27+,28+,29+/m0/s1.
What are the key properties of 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal?
2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal has a molecular weight of 442.68 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal is sourced from PubChem (CID 89057444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).