(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione

C34H52N2O3 — CID 162534159

IUPAC(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCNCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H52N2O3/c1-29(2)25-8-11-34(7)27(32(25,5)10-9-26(29)38)24(37)20-22-23-21-31(4,28(39)36-18-16-35-17-19-36)13-12-30(23,3)14-15-33(22,34)6/h20,23,25,27,35H,8-19,21H2,1-7H3/t23-,25-,27+,30+,31-,32-,33+,34+/m0/s1
InChIKeyASJMZLACNXXGGS-ACESOZHXSA-N
MW536.80 g/mol
LogP5.97
Rot. Bonds1

About (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione

(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione (PubChem CID 162534159) has the molecular formula C34H52N2O3 and a molecular weight of 536.80 g/mol. Its IUPAC name is (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione.

Molecular Properties

Compound Name(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
PubChem CID162534159
Molecular FormulaC34H52N2O3
Molecular Weight536.80 g/mol
Exact Mass536.40
IUPAC Name(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCNCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H52N2O3/c1-29(2)25-8-11-34(7)27(32(25,5)10-9-26(29)38)24(37)20-22-23-21-31(4,28(39)36-18-16-35-17-19-36)13-12-30(23,3)14-15-33(22,34)6/h20,23,25,27,35H,8-19,21H2,1-7H3/t23-,25-,27+,30+,31-,32-,33+,34+/m0/s1
InChIKeyASJMZLACNXXGGS-ACESOZHXSA-N
XLogP5.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 139485006
methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
benzhydryl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 71677384
hexyl (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 155223739
[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 4313777
3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid
CID 89005589
3-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59409417
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 169409031
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 163984220
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 67829933
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-[methoxy-(methoxyamino)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 90736915
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-4a-carboxylate
CID 629026

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione?
The IUPAC name of (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione (CID 162534159) is (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione.
What is the SMILES notation for (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione?
The canonical SMILES for (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione is CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCNCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione?
The InChIKey is ASJMZLACNXXGGS-ACESOZHXSA-N. The full InChI is InChI=1S/C34H52N2O3/c1-29(2)25-8-11-34(7)27(32(25,5)10-9-26(29)38)24(37)20-22-23-21-31(4,28(39)36-18-16-35-17-19-36)13-12-30(23,3)14-15-33(22,34)6/h20,23,25,27,35H,8-19,21H2,1-7H3/t23-,25-,27+,30+,31-,32-,33+,34+/m0/s1.
What are the key properties of (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione?
(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione has a molecular weight of 536.80 g/mol, XLogP of 5.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(piperazine-1-carbonyl)-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione is sourced from PubChem (CID 162534159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).