(4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride

C32H49ClO2 — CID 87275228

IUPAC(4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride
SMILESCC(=O)C1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)Cl)CC[C@]23C)C1(C)C
InChIInChI=1S/C32H49ClO2/c1-20(34)21-11-13-29(6)24(28(21,4)5)12-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,26(33)35)18-16-30(22,31)7/h9,21,23-25H,10-19H2,1-8H3/t21?,23-,24?,25+,29-,30+,31+,32-/m0/s1
InChIKeyUFZQDVGXGDQIPT-PKIPGRQQSA-N
MW501.20 g/mol
LogP8.76
Rot. Bonds2

About (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride

(4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride (PubChem CID 87275228) has the molecular formula C32H49ClO2 and a molecular weight of 501.20 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride
PubChem CID87275228
Molecular FormulaC32H49ClO2
Molecular Weight501.20 g/mol
Exact Mass500.34
IUPAC Name(4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride
SMILESCC(=O)C1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)Cl)CC[C@]23C)C1(C)C
InChIInChI=1S/C32H49ClO2/c1-20(34)21-11-13-29(6)24(28(21,4)5)12-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,26(33)35)18-16-30(22,31)7/h9,21,23-25H,10-19H2,1-8H3/t21?,23-,24?,25+,29-,30+,31+,32-/m0/s1
InChIKeyUFZQDVGXGDQIPT-PKIPGRQQSA-N
XLogP8.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.20
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride with MolForge

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Related Compounds

[(3S,6aR,6bS,8aS,14aR,14bR)-8a-carbonochloridoyl-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] acetate
CID 163860635
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(4aS,6aS,6aR,6bS,8aR,10R,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 125029149
methyl (4aS,6aS,6bR,10S,12aR)-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-carboxylate
CID 71078945
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
[(4aS,6aR,6aS,6bR,8aR,10S,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-tetradecahydropicen-4a-yl]-(azetidin-1-yl)methanone
CID 155446311

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride?
The IUPAC name of (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride (CID 87275228) is (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride.
What is the SMILES notation for (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride?
The canonical SMILES for (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride is CC(=O)C1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)Cl)CC[C@]23C)C1(C)C.
What is the InChIKey of (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride?
The InChIKey is UFZQDVGXGDQIPT-PKIPGRQQSA-N. The full InChI is InChI=1S/C32H49ClO2/c1-20(34)21-11-13-29(6)24(28(21,4)5)12-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,26(33)35)18-16-30(22,31)7/h9,21,23-25H,10-19H2,1-8H3/t21?,23-,24?,25+,29-,30+,31+,32-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride?
(4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride has a molecular weight of 501.20 g/mol, XLogP of 8.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride is sourced from PubChem (CID 87275228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).