12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol

C31H44N2O3 — CID 145300969

IUPAC12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol
SMILESCC/C=C/O.CC1=C(N=O)C(=O)C=C2C1=CC=C1C2(C)CCC2C1(C)CCC1(C)CCC(C)CC21N
InChIInChI=1S/C27H36N2O2.C4H8O/c1-16-8-10-24(3)12-13-26(5)21-7-6-18-17(2)23(29-31)20(30)14-19(18)25(21,4)11-9-22(26)27(24,28)15-16;1-2-3-4-5/h6-7,14,16,22H,8-13,15,28H2,1-5H3;3-5H,2H2,1H3/b;4-3+
InChIKeyJRPRGTJCCUOBEN-SCBDLNNBSA-N
MW492.70 g/mol
LogP7.61
Rot. Bonds2

About 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol

12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol (PubChem CID 145300969) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol.

Molecular Properties

Compound Name12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol
PubChem CID145300969
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol
SMILESCC/C=C/O.CC1=C(N=O)C(=O)C=C2C1=CC=C1C2(C)CCC2C1(C)CCC1(C)CCC(C)CC21N
InChIInChI=1S/C27H36N2O2.C4H8O/c1-16-8-10-24(3)12-13-26(5)21-7-6-18-17(2)23(29-31)20(30)14-19(18)25(21,4)11-9-22(26)27(24,28)15-16;1-2-3-4-5/h6-7,14,16,22H,8-13,15,28H2,1-5H3;3-5H,2H2,1H3/b;4-3+
InChIKeyJRPRGTJCCUOBEN-SCBDLNNBSA-N
XLogP7.61
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(6bR,8aR,11S,12aS,14aR)-12a-amino-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,11,12,13,14-octahydropicen-2-one
CID 146648439
(11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one
CID 145301000
formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 144934959
(1S,11R,15R,17S,21R)-15-amino-1,11,17,21-tetramethyl-7,8-dinitroso-4-oxopentacyclo[12.9.0.02,11.05,10.015,21]tricosa-2,5,7,9-tetraene-6-carboxamide
CID 174286200
N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 144934972
3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide
CID 145301037
4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 138623383
N-(10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-3,4,5,6,13,14,14a,14b-octahydro-1H-picen-2-yl)-2-methylpropanamide
CID 145301040
(6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;carbon dioxide
CID 158251012
(6aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one;ethane
CID 145300916
(1R,3R,4S)-4-[2-[(1R,4aR)-7-hydroxy-1,4a,8-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-1-yl]ethyl]-3-ethyl-1,4-dimethylcyclohexane-1-carboxylic acid
CID 139430804
ethyl N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamate
CID 146609696

Frequently Asked Questions

What is the IUPAC name of 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol?
The IUPAC name of 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol (CID 145300969) is 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol.
What is the SMILES notation for 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol?
The canonical SMILES for 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol is CC/C=C/O.CC1=C(N=O)C(=O)C=C2C1=CC=C1C2(C)CCC2C1(C)CCC1(C)CCC(C)CC21N.
What is the InChIKey of 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol?
The InChIKey is JRPRGTJCCUOBEN-SCBDLNNBSA-N. The full InChI is InChI=1S/C27H36N2O2.C4H8O/c1-16-8-10-24(3)12-13-26(5)21-7-6-18-17(2)23(29-31)20(30)14-19(18)25(21,4)11-9-22(26)27(24,28)15-16;1-2-3-4-5/h6-7,14,16,22H,8-13,15,28H2,1-5H3;3-5H,2H2,1H3/b;4-3+.
What are the key properties of 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol?
12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol has a molecular weight of 492.70 g/mol, XLogP of 7.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12a-amino-4,6b,8a,11,14a-pentamethyl-3-nitroso-7,8,9,10,11,12,13,14-octahydro-6aH-picen-2-one;(E)-but-1-en-1-ol is sourced from PubChem (CID 145300969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).