(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide

C30H41NO4 — CID 71498750

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)[C@H]3C(=O)C=C4C5=C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H41NO4/c1-25(2)21-8-9-30(7)22(28(21,5)16-20(33)23(25)34)19(32)14-17-18-15-27(4,24(31)35)11-10-26(18,3)12-13-29(17,30)6/h14-16,21-22,33H,8-13H2,1-7H3,(H2,31,35)/t21-,22+,26+,27-,28-,29+,30+/m0/s1
InChIKeyRSHUBKYBHIWOPF-AAKWJWOGSA-N
MW479.66 g/mol
LogP5.60
Rot. Bonds1

About (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide (PubChem CID 71498750) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
PubChem CID71498750
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)[C@H]3C(=O)C=C4C5=C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H41NO4/c1-25(2)21-8-9-30(7)22(28(21,5)16-20(33)23(25)34)19(32)14-17-18-15-27(4,24(31)35)11-10-26(18,3)12-13-29(17,30)6/h14-16,21-22,33H,8-13H2,1-7H3,(H2,31,35)/t21-,22+,26+,27-,28-,29+,30+/m0/s1
InChIKeyRSHUBKYBHIWOPF-AAKWJWOGSA-N
XLogP5.60
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
CID 71498751
[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-acetyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,14a-decahydro-1H-picen-3-yl] acetate
CID 71677495
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS)-10-(hydroxymethoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-3H-picene-2-carboxylic acid
CID 40815171
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-isocyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-2-carboxylate
CID 59287884
(1R,2R,4aS,6aR,6aS,6bR,8aS,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylic acid
CID 162894247
(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one
CID 162961734
(1S,4S,9S,10S,13S,14S,16R)-7-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadec-7-en-6-one
CID 163121951
(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
[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate
CID 10505375
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
(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 70531868
(2S,4aS,6aR,6aS,6bR,8aR,11Z,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 162534221

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide (CID 71498750) is (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide is CC1(C)C(=O)C(O)=C[C@]2(C)[C@H]3C(=O)C=C4C5=C[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,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide?
The InChIKey is RSHUBKYBHIWOPF-AAKWJWOGSA-N. The full InChI is InChI=1S/C30H41NO4/c1-25(2)21-8-9-30(7)22(28(21,5)16-20(33)23(25)34)19(32)14-17-18-15-27(4,24(31)35)11-10-26(18,3)12-13-29(17,30)6/h14-16,21-22,33H,8-13H2,1-7H3,(H2,31,35)/t21-,22+,26+,27-,28-,29+,30+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide has a molecular weight of 479.66 g/mol, XLogP of 5.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide is sourced from PubChem (CID 71498750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).