(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide

C36H49Cl2NO5 — CID 118712618

IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccc(Cl)c(Cl)c3)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H49Cl2NO5/c1-19-9-12-36(31(44)39-21-7-8-23(37)24(38)15-21)14-13-34(5)22(28(36)20(19)2)16-25(41)29-32(3)17-26(42)30(43)33(4,18-40)27(32)10-11-35(29,34)6/h7-8,15-16,19-20,26-30,40,42-43H,9-14,17-18H2,1-6H3,(H,39,44)/t19-,20+,26-,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1
InChIKeyDTZYLWFCISGYAP-RRHKSWSFSA-N
MW646.70 g/mol
LogP7.07
Rot. Bonds3

About (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide

(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 118712618) has the molecular formula C36H49Cl2NO5 and a molecular weight of 646.70 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide
PubChem CID118712618
Molecular FormulaC36H49Cl2NO5
Molecular Weight646.70 g/mol
Exact Mass645.30
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccc(Cl)c(Cl)c3)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C36H49Cl2NO5/c1-19-9-12-36(31(44)39-21-7-8-23(37)24(38)15-21)14-13-34(5)22(28(36)20(19)2)16-25(41)29-32(3)17-26(42)30(43)33(4,18-40)27(32)10-11-35(29,34)6/h7-8,15-16,19-20,26-30,40,42-43H,9-14,17-18H2,1-6H3,(H,39,44)/t19-,20+,26-,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1
InChIKeyDTZYLWFCISGYAP-RRHKSWSFSA-N
XLogP7.07
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide (CID 118712618) is (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide is C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccc(Cl)c(Cl)c3)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is DTZYLWFCISGYAP-RRHKSWSFSA-N. The full InChI is InChI=1S/C36H49Cl2NO5/c1-19-9-12-36(31(44)39-21-7-8-23(37)24(38)15-21)14-13-34(5)22(28(36)20(19)2)16-25(41)29-32(3)17-26(42)30(43)33(4,18-40)27(32)10-11-35(29,34)6/h7-8,15-16,19-20,26-30,40,42-43H,9-14,17-18H2,1-6H3,(H,39,44)/t19-,20+,26-,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1.
What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide?
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 646.70 g/mol, XLogP of 7.07, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-N-(3,4-dichlorophenyl)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 118712618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).