(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile

C35H48N2O2 — CID 162698721

IUPAC(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile
SMILESCC1(C)CC[C@]2(CN3CCCC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C6(CC6)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H48N2O2/c1-30(2)10-12-34(22-37-16-6-7-17-37)13-11-33(5)28(24(34)20-30)25(38)18-27-31(3)19-23(21-36)29(39)35(14-15-35)26(31)8-9-32(27,33)4/h18-19,24,26,28H,6-17,20,22H2,1-5H3/t24-,26+,28-,31-,32+,33+,34+/m0/s1
InChIKeyOYBMHJCPSWBSQJ-GSWAXFACSA-N
MW528.78 g/mol
LogP7.06
Rot. Bonds2

About (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile (PubChem CID 162698721) has the molecular formula C35H48N2O2 and a molecular weight of 528.78 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile
PubChem CID162698721
Molecular FormulaC35H48N2O2
Molecular Weight528.78 g/mol
Exact Mass528.37
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile
SMILESCC1(C)CC[C@]2(CN3CCCC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C6(CC6)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C35H48N2O2/c1-30(2)10-12-34(22-37-16-6-7-17-37)13-11-33(5)28(24(34)20-30)25(38)18-27-31(3)19-23(21-36)29(39)35(14-15-35)26(31)8-9-32(27,33)4/h18-19,24,26,28H,6-17,20,22H2,1-5H3/t24-,26+,28-,31-,32+,33+,34+/m0/s1
InChIKeyOYBMHJCPSWBSQJ-GSWAXFACSA-N
XLogP7.06
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile with MolForge

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Related Compounds

3-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl]-N-ethylpropanamide
CID 158082739
[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl] acetate
CID 166950371
(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,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl]cyclopropanecarboxamide
CID 162698734
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
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]acetic acid
CID 67433918
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 156875037
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-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 166848862
(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
methyl 3-[(4aR,6aR,6bS,8aR,12aS,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]propanoate
CID 170093272
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]methyl]-N-methanimidoylmethanimidamide
CID 156517056
N-(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)methanesulfonamide
CID 77232640

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile (CID 162698721) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile is CC1(C)CC[C@]2(CN3CCCC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C6(CC6)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile?
The InChIKey is OYBMHJCPSWBSQJ-GSWAXFACSA-N. The full InChI is InChI=1S/C35H48N2O2/c1-30(2)10-12-34(22-37-16-6-7-17-37)13-11-33(5)28(24(34)20-30)25(38)18-27-31(3)19-23(21-36)29(39)35(14-15-35)26(31)8-9-32(27,33)4/h18-19,24,26,28H,6-17,20,22H2,1-5H3/t24-,26+,28-,31-,32+,33+,34+/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile?
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile has a molecular weight of 528.78 g/mol, XLogP of 7.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile is sourced from PubChem (CID 162698721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).