1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine

C32H43N5O4 — CID 156875019

IUPAC1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine
SMILESCN/C(=N\[N+](=O)[O-])N[C@]12CCC3(CC3)C[C@H]1[C@H]1C(=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/C32H43N5O4/c1-27(2)22-7-8-29(4)23(28(22,3)16-19(18-33)25(27)39)15-21(38)24-20-17-31(10-11-31)12-14-32(20,13-9-30(24,29)5)35-26(34-6)36-37(40)41/h15-16,20,22,24H,7-14,17H2,1-6H3,(H2,34,35,36)/t20-,22-,24-,28-,29+,30+,32+/m0/s1
InChIKeyAHAHTBGNTGBZBU-SGLGIOGWSA-N
MW561.73 g/mol
LogP5.07
Rot. Bonds2

About 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine

1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine (PubChem CID 156875019) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine.

Molecular Properties

Compound Name1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine
PubChem CID156875019
Molecular FormulaC32H43N5O4
Molecular Weight561.73 g/mol
Exact Mass561.33
IUPAC Name1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine
SMILESCN/C(=N\[N+](=O)[O-])N[C@]12CCC3(CC3)C[C@H]1[C@H]1C(=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/C32H43N5O4/c1-27(2)22-7-8-29(4)23(28(22,3)16-19(18-33)25(27)39)15-21(38)24-20-17-31(10-11-31)12-14-32(20,13-9-30(24,29)5)35-26(34-6)36-37(40)41/h15-16,20,22,24H,7-14,17H2,1-6H3,(H2,34,35,36)/t20-,22-,24-,28-,29+,30+,32+/m0/s1
InChIKeyAHAHTBGNTGBZBU-SGLGIOGWSA-N
XLogP5.07
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.07
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-2-methylguanidine
CID 156875041
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-hydroxy-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 166950425
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
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
(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
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
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclobutane]-4a-carboxylate
CID 162698737
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
propan-2-yl 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)carbamate
CID 77162487
N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide
CID 154268809
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]-2,2-difluorobutanamide
CID 134527075

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine?
The IUPAC name of 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine (CID 156875019) is 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine.
What is the SMILES notation for 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine?
The canonical SMILES for 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine is CN/C(=N\[N+](=O)[O-])N[C@]12CCC3(CC3)C[C@H]1[C@H]1C(=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 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine?
The InChIKey is AHAHTBGNTGBZBU-SGLGIOGWSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-27(2)22-7-8-29(4)23(28(22,3)16-19(18-33)25(27)39)15-21(38)24-20-17-31(10-11-31)12-14-32(20,13-9-30(24,29)5)35-26(34-6)36-37(40)41/h15-16,20,22,24H,7-14,17H2,1-6H3,(H2,34,35,36)/t20-,22-,24-,28-,29+,30+,32+/m0/s1.
What are the key properties of 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine?
1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine has a molecular weight of 561.73 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,9,9,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2,1'-cyclopropane]-4a-yl]-3-methyl-2-nitroguanidine is sourced from PubChem (CID 156875019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).