(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide

C37H53N3O4 — CID 142370103

IUPAC(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
SMILESCC(C)CNC(=O)CNC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H53N3O4/c1-22(2)20-39-28(42)21-40-31(44)37-14-12-32(3,4)18-24(37)29-25(41)16-27-34(7)17-23(19-38)30(43)33(5,6)26(34)10-11-35(27,8)36(29,9)13-15-37/h16-17,22,24,26,29H,10-15,18,20-21H2,1-9H3,(H,39,42)(H,40,44)/t24?,26-,29?,34-,35+,36+,37-/m0/s1
InChIKeyOZPHEMPYSAORJA-MLUALQSVSA-N
MW603.85 g/mol
LogP6.09
Rot. Bonds5

About (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide

(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide (PubChem CID 142370103) has the molecular formula C37H53N3O4 and a molecular weight of 603.85 g/mol. Its IUPAC name is (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
PubChem CID142370103
Molecular FormulaC37H53N3O4
Molecular Weight603.85 g/mol
Exact Mass603.40
IUPAC Name(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
SMILESCC(C)CNC(=O)CNC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H53N3O4/c1-22(2)20-39-28(42)21-40-31(44)37-14-12-32(3,4)18-24(37)29-25(41)16-27-34(7)17-23(19-38)30(43)33(5,6)26(34)10-11-35(27,8)36(29,9)13-15-37/h16-17,22,24,26,29H,10-15,18,20-21H2,1-9H3,(H,39,42)(H,40,44)/t24?,26-,29?,34-,35+,36+,37-/m0/s1
InChIKeyOZPHEMPYSAORJA-MLUALQSVSA-N
XLogP6.09
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide with MolForge

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Related Compounds

(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid;(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-N,2,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 160974801
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N'-(cyclopropanecarbonyl)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbohydrazide
CID 156682164
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoic acid
CID 67434522
ethyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 74982043
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 71491958
methyl (2S)-2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl]amino]-3-phenylpropanoate
CID 73213450
1-(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)-3-ethylurea
CID 77232605
1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 66772975
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081
butyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 101159559
[(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-2-cyano-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(2,2,2-trifluoroethylcarbamoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicen-4-yl]methyl acetate
CID 138654055

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide (CID 142370103) is (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide is CC(C)CNC(=O)CNC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
The InChIKey is OZPHEMPYSAORJA-MLUALQSVSA-N. The full InChI is InChI=1S/C37H53N3O4/c1-22(2)20-39-28(42)21-40-31(44)37-14-12-32(3,4)18-24(37)29-25(41)16-27-34(7)17-23(19-38)30(43)33(5,6)26(34)10-11-35(27,8)36(29,9)13-15-37/h16-17,22,24,26,29H,10-15,18,20-21H2,1-9H3,(H,39,42)(H,40,44)/t24?,26-,29?,34-,35+,36+,37-/m0/s1.
What are the key properties of (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide has a molecular weight of 603.85 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide is sourced from PubChem (CID 142370103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).