(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde

C32H48O4 — CID 123530548

IUPAC(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde
SMILESCC1(C)CC[C@]2(CCO)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)CC(C=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C32H48O4/c1-27(2)10-12-32(14-15-33)13-11-31(7)25(21(32)18-27)22(35)16-24-29(5)17-20(19-34)26(36)28(3,4)23(29)8-9-30(24,31)6/h16,19-21,23,25,33H,8-15,17-18H2,1-7H3/t20?,21-,23-,25-,29-,30+,31+,32+/m0/s1
InChIKeyBWSAQANQNGVSKE-YCOKREPMSA-N
MW496.73 g/mol
LogP6.34
Rot. Bonds3

About (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde

(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde (PubChem CID 123530548) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde
PubChem CID123530548
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde
SMILESCC1(C)CC[C@]2(CCO)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)CC(C=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C32H48O4/c1-27(2)10-12-32(14-15-33)13-11-31(7)25(21(32)18-27)22(35)16-24-29(5)17-20(19-34)26(36)28(3,4)23(29)8-9-30(24,31)6/h16,19-21,23,25,33H,8-15,17-18H2,1-7H3/t20?,21-,23-,25-,29-,30+,31+,32+/m0/s1
InChIKeyBWSAQANQNGVSKE-YCOKREPMSA-N
XLogP6.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-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

(1S,2R,5R,15S,23R)-5-(2-hydroxyethyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 126683474
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 166848862
(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-2-isocyano-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-3,13-dione
CID 158285776
(4S,4aS,6aS,6bR,8aR,14bS)-3-hydroxy-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-13-oxo-1,4,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 70811993
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272
(4S,4aS,6aS,6bR,8aR,14bR)-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546389
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
methyl (4aS,6aR,6bS,11Z,12aS,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 163594809
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 67433918
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-8a-(4-methoxy-3-oxobutyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 158805726

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde?
The IUPAC name of (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde (CID 123530548) is (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde is CC1(C)CC[C@]2(CCO)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)CC(C=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde?
The InChIKey is BWSAQANQNGVSKE-YCOKREPMSA-N. The full InChI is InChI=1S/C32H48O4/c1-27(2)10-12-32(14-15-33)13-11-31(7)25(21(32)18-27)22(35)16-24-29(5)17-20(19-34)26(36)28(3,4)23(29)8-9-30(24,31)6/h16,19-21,23,25,33H,8-15,17-18H2,1-7H3/t20?,21-,23-,25-,29-,30+,31+,32+/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde?
(4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde has a molecular weight of 496.73 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aR,12aS,14bS)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicene-2-carbaldehyde is sourced from PubChem (CID 123530548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).