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

C33H46N4O2 — CID 156517056

IUPACN-[[(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
SMILES[H]/N=C/N(/C=N/[H])C[C@]12CCC(C)(C)CC1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H46N4O2/c1-28(2)10-12-33(18-37(19-35)20-36)13-11-32(7)26(22(33)16-28)23(38)14-25-30(5)15-21(17-34)27(39)29(3,4)24(30)8-9-31(25,32)6/h14-15,19-20,22,24,26,35-36H,8-13,16,18H2,1-7H3/b35-19+,36-20+/t22?,24?,26-,30-,31+,32+,33+/m0/s1
InChIKeyQXJABPHAYBUWCD-CMMPJONBSA-N
MW530.76 g/mol
LogP6.72
Rot. Bonds4

About 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

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 (PubChem CID 156517056) has the molecular formula C33H46N4O2 and a molecular weight of 530.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID156517056
Molecular FormulaC33H46N4O2
Molecular Weight530.76 g/mol
Exact Mass530.36
IUPAC NameN-[[(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
SMILES[H]/N=C/N(/C=N/[H])C[C@]12CCC(C)(C)CC1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H46N4O2/c1-28(2)10-12-33(18-37(19-35)20-36)13-11-32(7)26(22(33)16-28)23(38)14-25-30(5)15-21(17-34)27(39)29(3,4)24(30)8-9-31(25,32)6/h14-15,19-20,22,24,26,35-36H,8-13,16,18H2,1-7H3/b35-19+,36-20+/t22?,24?,26-,30-,31+,32+,33+/m0/s1
InChIKeyQXJABPHAYBUWCD-CMMPJONBSA-N
XLogP6.72
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-2-carbonitrile
CID 166950434
(4aR,6aS,6aS,6bR,8aS,14bS)-8a-isocyanato-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 134527076
[(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]-ethylcarbamic acid
CID 66772943
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-methylsulfinyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 146506155
tert-butyl 3-(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 123555810

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/N(/C=N/[H])C[C@]12CCC(C)(C)CC1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 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?
The InChIKey is QXJABPHAYBUWCD-CMMPJONBSA-N. The full InChI is InChI=1S/C33H46N4O2/c1-28(2)10-12-33(18-37(19-35)20-36)13-11-32(7)26(22(33)16-28)23(38)14-25-30(5)15-21(17-34)27(39)29(3,4)24(30)8-9-31(25,32)6/h14-15,19-20,22,24,26,35-36H,8-13,16,18H2,1-7H3/b35-19+,36-20+/t22?,24?,26-,30-,31+,32+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 530.76 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156517056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).