(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

C30H48Cl2O4S — CID 90840214

IUPAC(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
SMILESCC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1O.O=S(Cl)Cl
InChIInChI=1S/C30H48O3.Cl2OS/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;1-4(2)3/h8,20-23,31H,9-18H2,1-7H3,(H,32,33);/t20?,21?,22?,23-,26+,27-,28-,29-,30+;/m0./s1
InChIKeyBGARVPPPSKKIFJ-BACCVYDQSA-N
MW575.68 g/mol
LogP8.28
Rot. Bonds1

About (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

(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 (PubChem CID 90840214) has the molecular formula C30H48Cl2O4S and a molecular weight of 575.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90840214
Molecular FormulaC30H48Cl2O4S
Molecular Weight575.68 g/mol
Exact Mass574.27
IUPAC Name(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
SMILESCC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1O.O=S(Cl)Cl
InChIInChI=1S/C30H48O3.Cl2OS/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;1-4(2)3/h8,20-23,31H,9-18H2,1-7H3,(H,32,33);/t20?,21?,22?,23-,26+,27-,28-,29-,30+;/m0./s1
InChIKeyBGARVPPPSKKIFJ-BACCVYDQSA-N
XLogP8.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
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
(2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 21123690
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,4S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-4,10-dihydroxy-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 44575705
(2S,4S,4aR,6aS,6bR,10S,12aR,14bS)-4,10-dihydroxy-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 162887981
(3R,4aR,6aR,6bS,8aR,12aS,14aR,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 163069302
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C2CC[C@]3(C)C(CC=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1O.O=S(Cl)Cl.
What is the InChIKey of (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?
The InChIKey is BGARVPPPSKKIFJ-BACCVYDQSA-N. The full InChI is InChI=1S/C30H48O3.Cl2OS/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;1-4(2)3/h8,20-23,31H,9-18H2,1-7H3,(H,32,33);/t20?,21?,22?,23-,26+,27-,28-,29-,30+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 575.68 g/mol, XLogP of 8.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90840214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).