(1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one

C36H58N2O4 — CID 56653755

IUPAC(1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one
SMILESC[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)N6CCN(CCO)CC6)C5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C36H58N2O4/c1-23-8-11-32(3)14-15-34(5)25(29(32)24(23)2)22-26(40)30-33(4)12-10-28(41)36(7,27(33)9-13-35(30,34)6)31(42)38-18-16-37(17-19-38)20-21-39/h22-24,27-30,39,41H,8-21H2,1-7H3/t23-,24+,27?,28-,29?,30?,32-,33+,34-,35-,36-/m1/s1
InChIKeyWCDFECHOEDGVGM-JSUYPFFJSA-N
MW582.87 g/mol
LogP5.32
Rot. Bonds3

About (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one

(1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one (PubChem CID 56653755) has the molecular formula C36H58N2O4 and a molecular weight of 582.87 g/mol. Its IUPAC name is (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one.

Molecular Properties

Compound Name(1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one
PubChem CID56653755
Molecular FormulaC36H58N2O4
Molecular Weight582.87 g/mol
Exact Mass582.44
IUPAC Name(1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one
SMILESC[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)N6CCN(CCO)CC6)C5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C36H58N2O4/c1-23-8-11-32(3)14-15-34(5)25(29(32)24(23)2)22-26(40)30-33(4)12-10-28(41)36(7,27(33)9-13-35(30,34)6)31(42)38-18-16-37(17-19-38)20-21-39/h22-24,27-30,39,41H,8-21H2,1-7H3/t23-,24+,27?,28-,29?,30?,32-,33+,34-,35-,36-/m1/s1
InChIKeyWCDFECHOEDGVGM-JSUYPFFJSA-N
XLogP5.32
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one with MolForge

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Related Compounds

[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 11548757
(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 123908524
(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-[(3R,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-4-carbonyl]oxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 91349776
(3R,4R,4aR,6aR,6bS,8aR,11S,12R,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 171748718
(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 124526929
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 11168203
methyl (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-bromo-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
CID 69017189
[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-carbamoyl-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 118728747
(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetamido-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
CID 118728753
(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one
CID 162789855
[(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 66725486
methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
CID 118737118

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one?
The IUPAC name of (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one (CID 56653755) is (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one.
What is the SMILES notation for (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one?
The canonical SMILES for (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one is C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)N6CCN(CCO)CC6)C5CC[C@]43C)C2[C@H]1C.
What is the InChIKey of (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one?
The InChIKey is WCDFECHOEDGVGM-JSUYPFFJSA-N. The full InChI is InChI=1S/C36H58N2O4/c1-23-8-11-32(3)14-15-34(5)25(29(32)24(23)2)22-26(40)30-33(4)12-10-28(41)36(7,27(33)9-13-35(30,34)6)31(42)38-18-16-37(17-19-38)20-21-39/h22-24,27-30,39,41H,8-21H2,1-7H3/t23-,24+,27?,28-,29?,30?,32-,33+,34-,35-,36-/m1/s1.
What are the key properties of (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one?
(1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one has a molecular weight of 582.87 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,6aS,6bR,9R,10R,12aS)-10-hydroxy-9-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one is sourced from PubChem (CID 56653755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).