(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

C35H47N3O4 — CID 156682164

IUPAC(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
SMILESCC1(C)CC[C@]2(C(=O)NNC(=O)C3CC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H47N3O4/c1-30(2)12-14-35(29(42)38-37-28(41)20-8-9-20)15-13-34(7)26(22(35)18-30)23(39)16-25-32(5)17-21(19-36)27(40)31(3,4)24(32)10-11-33(25,34)6/h16-17,20,22,24,26H,8-15,18H2,1-7H3,(H,37,41)(H,38,42)/t22-,24-,26-,32-,33+,34+,35-/m0/s1
InChIKeyPAADQSXJVJCCDL-DEFGUBNLSA-N
MW573.78 g/mol
LogP5.76
Rot. Bonds2

About (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

(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 (PubChem CID 156682164) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156682164
Molecular FormulaC35H47N3O4
Molecular Weight573.78 g/mol
Exact Mass573.36
IUPAC Name(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
SMILESCC1(C)CC[C@]2(C(=O)NNC(=O)C3CC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H47N3O4/c1-30(2)12-14-35(29(42)38-37-28(41)20-8-9-20)15-13-34(7)26(22(35)18-30)23(39)16-25-32(5)17-21(19-36)27(40)31(3,4)24(32)10-11-33(25,34)6/h16-17,20,22,24,26H,8-15,18H2,1-7H3,(H,37,41)(H,38,42)/t22-,24-,26-,32-,33+,34+,35-/m0/s1
InChIKeyPAADQSXJVJCCDL-DEFGUBNLSA-N
XLogP5.76
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 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
N-[(4aS,6aR,6bS,12aS,14aR)-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]cyclopropanecarboxamide
CID 156517277
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)-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
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
N-[(4aS,6aR,6bS,8aR,12aS)-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]prop-2-ynamide
CID 88577610
8a-(cyclopropylsulfanylamino)-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 123992639
(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
N-[(4aS,6aR,6bS,12aS,14aR)-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]prop-2-enamide
CID 156517280
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
2-[(4aR,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-decahydropicen-4a-yl]acetic acid
CID 58456495

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@]2(C(=O)NNC(=O)C3CC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is PAADQSXJVJCCDL-DEFGUBNLSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-30(2)12-14-35(29(42)38-37-28(41)20-8-9-20)15-13-34(7)26(22(35)18-30)23(39)16-25-32(5)17-21(19-36)27(40)31(3,4)24(32)10-11-33(25,34)6/h16-17,20,22,24,26H,8-15,18H2,1-7H3,(H,37,41)(H,38,42)/t22-,24-,26-,32-,33+,34+,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.78 g/mol, XLogP of 5.76, 2 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,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 is sourced from PubChem (CID 156682164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).