(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde

C30H48O3 — CID 11845389

IUPAC(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
SMILESC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CO)CC[C@]3(C=O)CC[C@]12C
InChIInChI=1S/C30H48O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h19-20,22-24,31H,7-18H2,1-6H3/t20-,22+,23-,24-,25+,26+,27-,28+,29-,30+/m0/s1
InChIKeyRDXMRQOKTJDBBC-CUKXIHTOSA-N
MW456.71 g/mol
LogP6.61
Rot. Bonds2

About (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde

(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde (PubChem CID 11845389) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde.

Molecular Properties

Compound Name(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
PubChem CID11845389
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
SMILESC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CO)CC[C@]3(C=O)CC[C@]12C
InChIInChI=1S/C30H48O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h19-20,22-24,31H,7-18H2,1-6H3/t20-,22+,23-,24-,25+,26+,27-,28+,29-,30+/m0/s1
InChIKeyRDXMRQOKTJDBBC-CUKXIHTOSA-N
XLogP6.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde 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

(4R,4aR,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162866868
2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162893506
2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid
CID 162900685
(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
(2R,4R,4aS,6aS,6bR,8aS,11R,14aS)-2-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162870958
(4R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14aS,14bR)-10-hydroxy-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162997875
(1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one
CID 124914307
(4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 163053651
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
CID 162981585
8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
CID 78114900
4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione
CID 162889722
11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one
CID 162860302

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde?
The IUPAC name of (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde (CID 11845389) is (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde.
What is the SMILES notation for (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde?
The canonical SMILES for (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde is C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CO)CC[C@]3(C=O)CC[C@]12C.
What is the InChIKey of (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde?
The InChIKey is RDXMRQOKTJDBBC-CUKXIHTOSA-N. The full InChI is InChI=1S/C30H48O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h19-20,22-24,31H,7-18H2,1-6H3/t20-,22+,23-,24-,25+,26+,27-,28+,29-,30+/m0/s1.
What are the key properties of (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde?
(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde has a molecular weight of 456.71 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde is sourced from PubChem (CID 11845389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).