(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

C30H45NO3 — CID 139485006

IUPAC(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
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H45NO3/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)33)20(32)16-18-19-17-27(4,24(31)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H2,31,34)/t19-,21+,23-,26-,27+,28+,29-,30-/m1/s1
InChIKeyFHJIQPPOONTVGG-DSIOGZMYSA-N
MW467.69 g/mol
LogP6.02
Rot. Bonds1

About (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

(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 (PubChem CID 139485006) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139485006
Molecular FormulaC30H45NO3
Molecular Weight467.69 g/mol
Exact Mass467.34
IUPAC Name(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
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H45NO3/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)33)20(32)16-18-19-17-27(4,24(31)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H2,31,34)/t19-,21+,23-,26-,27+,28+,29-,30-/m1/s1
InChIKeyFHJIQPPOONTVGG-DSIOGZMYSA-N
XLogP6.02
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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
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-carboxamide
CID 77186269
(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
(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
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
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
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
[[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carbamoyl-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]-hydroxymethyl] acetate
CID 91131217
[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbamoyl-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]-hydroxymethyl] acetate
CID 90782369
(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,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-phenoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 91186081
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is FHJIQPPOONTVGG-DSIOGZMYSA-N. The full InChI is InChI=1S/C30H45NO3/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)33)20(32)16-18-19-17-27(4,24(31)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H2,31,34)/t19-,21+,23-,26-,27+,28+,29-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.69 g/mol, XLogP of 6.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139485006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).