(2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid

C36H56N2O5 — CID 155057126

IUPAC(2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
SMILESC[C@H]1[C@@H](OC(=O)CN2CCN(C)CC2)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C36H56N2O5/c1-23-24-8-11-36(6)30(34(24,4)10-9-28(23)43-29(40)22-38-18-16-37(7)17-19-38)27(39)20-25-26-21-33(3,31(41)42)13-12-32(26,2)14-15-35(25,36)5/h20,23-24,26,28,30H,8-19,21-22H2,1-7H3,(H,41,42)/t23-,24+,26+,28+,30?,32-,33+,34+,35-,36-/m1/s1
InChIKeyBMMNVQKVLRSKPT-CTRIHRDTSA-N
MW596.85 g/mol
LogP5.82
Rot. Bonds4

About (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid

(2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 155057126) has the molecular formula C36H56N2O5 and a molecular weight of 596.85 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID155057126
Molecular FormulaC36H56N2O5
Molecular Weight596.85 g/mol
Exact Mass596.42
IUPAC Name(2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
SMILESC[C@H]1[C@@H](OC(=O)CN2CCN(C)CC2)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C36H56N2O5/c1-23-24-8-11-36(6)30(34(24,4)10-9-28(23)43-29(40)22-38-18-16-37(7)17-19-38)27(39)20-25-26-21-33(3,31(41)42)13-12-32(26,2)14-15-35(25,36)5/h20,23-24,26,28,30H,8-19,21-22H2,1-7H3,(H,41,42)/t23-,24+,26+,28+,30?,32-,33+,34+,35-,36-/m1/s1
InChIKeyBMMNVQKVLRSKPT-CTRIHRDTSA-N
XLogP5.82
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid with MolForge

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Related Compounds

(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
CID 167085602
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(3-morpholin-4-ylpropanoyloxy)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylic acid
CID 172788512
(2R,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 146036895
2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(3-oxobutanoyloxy)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 86628805
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 45024399
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 40884570
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 23426892
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 53393510
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67197437

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid?
The IUPAC name of (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid (CID 155057126) is (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid is C[C@H]1[C@@H](OC(=O)CN2CCN(C)CC2)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid?
The InChIKey is BMMNVQKVLRSKPT-CTRIHRDTSA-N. The full InChI is InChI=1S/C36H56N2O5/c1-23-24-8-11-36(6)30(34(24,4)10-9-28(23)43-29(40)22-38-18-16-37(7)17-19-38)27(39)20-25-26-21-33(3,31(41)42)13-12-32(26,2)14-15-35(25,36)5/h20,23-24,26,28,30H,8-19,21-22H2,1-7H3,(H,41,42)/t23-,24+,26+,28+,30?,32-,33+,34+,35-,36-/m1/s1.
What are the key properties of (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid?
(2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 596.85 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]oxy-13-oxo-1,3,4,5,6,6a,7,8,8a,9,10,11,12,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 155057126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).