[(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate

C31H42Cl2N2O4 — CID 98516905

IUPAC[(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate
SMILESC[C@]12C=CC(=O)NC[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)COc3ccc(N(CCCl)CCCl)cc3)CC[C@@H]12
InChIInChI=1S/C31H42Cl2N2O4/c1-30-14-12-28(36)34-19-21(30)3-8-24-25-9-10-27(31(25,2)13-11-26(24)30)39-29(37)20-38-23-6-4-22(5-7-23)35(17-15-32)18-16-33/h4-7,12,14,21,24-27H,3,8-11,13,15-20H2,1-2H3,(H,34,36)/t21-,24+,25-,26-,27-,30-,31+/m0/s1
InChIKeyXACVDPCGRAMKST-VMXPHWOQSA-N
MW577.59 g/mol
LogP5.81
Rot. Bonds9

About [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate

[(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate (PubChem CID 98516905) has the molecular formula C31H42Cl2N2O4 and a molecular weight of 577.59 g/mol. Its IUPAC name is [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate
PubChem CID98516905
Molecular FormulaC31H42Cl2N2O4
Molecular Weight577.59 g/mol
Exact Mass576.25
IUPAC Name[(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate
SMILESC[C@]12C=CC(=O)NC[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)COc3ccc(N(CCCl)CCCl)cc3)CC[C@@H]12
InChIInChI=1S/C31H42Cl2N2O4/c1-30-14-12-28(36)34-19-21(30)3-8-24-25-9-10-27(31(25,2)13-11-26(24)30)39-29(37)20-38-23-6-4-22(5-7-23)35(17-15-32)18-16-33/h4-7,12,14,21,24-27H,3,8-11,13,15-20H2,1-2H3,(H,34,36)/t21-,24+,25-,26-,27-,30-,31+/m0/s1
InChIKeyXACVDPCGRAMKST-VMXPHWOQSA-N
XLogP5.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate with MolForge

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Related Compounds

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CID 10721907
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
CID 635610
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11439411
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
CID 21121312
(9a,11a-dimethyl-8-oxo-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl) acetate
CID 74972096
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656
[(5S,8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11871552
(5S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propan-2-yloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156740931
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 54023301
(3aS,3bS,9aR,9bR,11aS)-1-[2-(hydroxymethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
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[(6aR,8S,10aS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 164735125

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate?
The IUPAC name of [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate (CID 98516905) is [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate.
What is the SMILES notation for [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate?
The canonical SMILES for [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate is C[C@]12C=CC(=O)NC[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)COc3ccc(N(CCCl)CCCl)cc3)CC[C@@H]12.
What is the InChIKey of [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate?
The InChIKey is XACVDPCGRAMKST-VMXPHWOQSA-N. The full InChI is InChI=1S/C31H42Cl2N2O4/c1-30-14-12-28(36)34-19-21(30)3-8-24-25-9-10-27(31(25,2)13-11-26(24)30)39-29(37)20-38-23-6-4-22(5-7-23)35(17-15-32)18-16-33/h4-7,12,14,21,24-27H,3,8-11,13,15-20H2,1-2H3,(H,34,36)/t21-,24+,25-,26-,27-,30-,31+/m0/s1.
What are the key properties of [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate?
[(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate has a molecular weight of 577.59 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate is sourced from PubChem (CID 98516905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).