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

C30H46Cl2O — CID 59458342

IUPAC(2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride
SMILESCC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@@](C)(C(=O)Cl)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1Cl
InChIInChI=1S/C30H46Cl2O/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23H,9-18H2,1-7H3/t20?,21?,22?,23-,26+,27-,28-,29+,30+/m0/s1
InChIKeyAPNKBAAMPNNEPJ-PGQFMDDYSA-N
MW493.60 g/mol
LogP9.16
Rot. Bonds1

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

(2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride (PubChem CID 59458342) has the molecular formula C30H46Cl2O and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride.

Molecular Properties

Compound Name(2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride
PubChem CID59458342
Molecular FormulaC30H46Cl2O
Molecular Weight493.60 g/mol
Exact Mass492.29
IUPAC Name(2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride
SMILESCC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@@](C)(C(=O)Cl)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1Cl
InChIInChI=1S/C30H46Cl2O/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23H,9-18H2,1-7H3/t20?,21?,22?,23-,26+,27-,28-,29+,30+/m0/s1
InChIKeyAPNKBAAMPNNEPJ-PGQFMDDYSA-N
XLogP9.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 22210162
(2S,4aS,6aR,6aR,6bS,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 51714313
(2S,4aS,6aR,6bR,10S,12aR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid;thionyl dichloride
CID 90840214
methyl (2S,4aS,6aS,6bR,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 20975221
methyl (2S,4aS,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 162698743
(2S,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-amino-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide
CID 87104947
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70603389
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-(carboxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 67830076
(4aS,6aS,6bR,12aR,14bS)-10-[acetyl(hydroxy)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxamide
CID 91004925
(2S,4aS,6aR,6aS,6bR,8aS,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 15756452
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride?
The IUPAC name of (2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride (CID 59458342) is (2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride.
What is the SMILES notation for (2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride?
The canonical SMILES for (2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride is CC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@@](C)(C(=O)Cl)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1Cl.
What is the InChIKey of (2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride?
The InChIKey is APNKBAAMPNNEPJ-PGQFMDDYSA-N. The full InChI is InChI=1S/C30H46Cl2O/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23H,9-18H2,1-7H3/t20?,21?,22?,23-,26+,27-,28-,29+,30+/m0/s1.
What are the key properties of (2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride?
(2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride has a molecular weight of 493.60 g/mol, XLogP of 9.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aS,6bR,10S,12aR)-10-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl chloride is sourced from PubChem (CID 59458342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).