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

C32H46O3 — CID 123499976

IUPAC(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde
SMILESC#C[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC(C=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H46O3/c1-9-32-14-12-27(2,3)18-21(32)25-22(34)16-24-29(6)17-20(19-33)26(35)28(4,5)23(29)10-11-30(24,7)31(25,8)13-15-32/h1,19-21,23-25H,10-18H2,2-8H3/t20?,21-,23-,24+,25-,29-,30+,31+,32+/m0/s1
InChIKeyQVVUOLNZIZSSAI-UBTVOHAKSA-N
MW478.72 g/mol
LogP6.67
Rot. Bonds1

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

(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde (PubChem CID 123499976) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde.

Molecular Properties

Compound Name(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde
PubChem CID123499976
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Name(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde
SMILESC#C[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC(C=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H46O3/c1-9-32-14-12-27(2,3)18-21(32)25-22(34)16-24-29(6)17-20(19-33)26(35)28(4,5)23(29)10-11-30(24,7)31(25,8)13-15-32/h1,19-21,23-25H,10-18H2,2-8H3/t20?,21-,23-,24+,25-,29-,30+,31+,32+/m0/s1
InChIKeyQVVUOLNZIZSSAI-UBTVOHAKSA-N
XLogP6.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
CID 66710133
methyl (4aS,6aR,6aR,6bR,8aR,11E,12aR,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,12,13,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 58458427
(4aR,6aR,6aR,6bR,12aS,14aR,14bR)-8a-ethenyl-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 163617127
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
CID 66775344
(6bR)-8a-(1,2-dihydroxyethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 143880852
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(cyanomethylamino)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290438
(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 89429211
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 58458496
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(phenylsulfanylmethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 58456529
8a-(cyanomethylamino)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 72530185
methyl (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde?
The IUPAC name of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde (CID 123499976) is (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde.
What is the SMILES notation for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde?
The canonical SMILES for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde is C#C[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC(C=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde?
The InChIKey is QVVUOLNZIZSSAI-UBTVOHAKSA-N. The full InChI is InChI=1S/C32H46O3/c1-9-32-14-12-27(2,3)18-21(32)25-22(34)16-24-29(6)17-20(19-33)26(35)28(4,5)23(29)10-11-30(24,7)31(25,8)13-15-32/h1,19-21,23-25H,10-18H2,2-8H3/t20?,21-,23-,24+,25-,29-,30+,31+,32+/m0/s1.
What are the key properties of (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde?
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde has a molecular weight of 478.72 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde is sourced from PubChem (CID 123499976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).