2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde

C32H50O — CID 138567781

IUPAC2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde
SMILESC=C1CC[C@]2(C)C3CC=C4C5CC(C)(C)CC[C@]5(CC=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H50O/c1-22-11-13-29(6)25(28(22,4)5)12-14-31(8)26(29)10-9-23-24-21-27(2,3)15-17-32(24,19-20-33)18-16-30(23,31)7/h9,20,24-26H,1,10-19,21H2,2-8H3/t24?,25-,26?,29-,30+,31+,32+/m0/s1
InChIKeyVYPCWBBBUDWYIO-JPWXVVBZSA-N
MW450.75 g/mol
LogP8.93
Rot. Bonds2

About 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde

2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde (PubChem CID 138567781) has the molecular formula C32H50O and a molecular weight of 450.75 g/mol. Its IUPAC name is 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde
PubChem CID138567781
Molecular FormulaC32H50O
Molecular Weight450.75 g/mol
Exact Mass450.39
IUPAC Name2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde
SMILESC=C1CC[C@]2(C)C3CC=C4C5CC(C)(C)CC[C@]5(CC=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H50O/c1-22-11-13-29(6)25(28(22,4)5)12-14-31(8)26(29)10-9-23-24-21-27(2,3)15-17-32(24,19-20-33)18-16-30(23,31)7/h9,20,24-26H,1,10-19,21H2,2-8H3/t24?,25-,26?,29-,30+,31+,32+/m0/s1
InChIKeyVYPCWBBBUDWYIO-JPWXVVBZSA-N
XLogP8.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(trifluoromethylsulfonylmethyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 53326015
(4aS,6aS,6bR,8aS,12aS,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 154827960
[(4aS,6aR,6bR,10S,12aS,14bS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methanol
CID 158465853
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483
(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5317209
(6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 146159149
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 10456880
[(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine
CID 70992041
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 123681886
(4aS,6aR,6bR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
CID 139305488
(10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl)methyl acetate
CID 14777912
(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2-carbonitrile
CID 57415069

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde?
The IUPAC name of 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde (CID 138567781) is 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde.
What is the SMILES notation for 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde?
The canonical SMILES for 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde is C=C1CC[C@]2(C)C3CC=C4C5CC(C)(C)CC[C@]5(CC=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde?
The InChIKey is VYPCWBBBUDWYIO-JPWXVVBZSA-N. The full InChI is InChI=1S/C32H50O/c1-22-11-13-29(6)25(28(22,4)5)12-14-31(8)26(29)10-9-23-24-21-27(2,3)15-17-32(24,19-20-33)18-16-30(23,31)7/h9,20,24-26H,1,10-19,21H2,2-8H3/t24?,25-,26?,29-,30+,31+,32+/m0/s1.
What are the key properties of 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde?
2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde has a molecular weight of 450.75 g/mol, XLogP of 8.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picen-4a-yl]acetaldehyde is sourced from PubChem (CID 138567781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).