[(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

C33H48Cl2N2O3 — CID 164735125

IUPAC[(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
SMILESC[C@]12CCC3C(CC[C@@H]4C[C@@H](OC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)CC[C@]34C)C1CCC(=O)N2
InChIInChI=1S/C33H48Cl2N2O3/c1-32-16-14-26(22-24(32)8-11-27-28(32)15-17-33(2)29(27)12-13-30(38)36-33)40-31(39)5-3-4-23-6-9-25(10-7-23)37(20-18-34)21-19-35/h6-7,9-10,24,26-29H,3-5,8,11-22H2,1-2H3,(H,36,38)/t24-,26+,27?,28?,29?,32+,33+/m1/s1
InChIKeyRZUXNVWHBNYWOU-MJNIPYDZSA-N
MW591.66 g/mol
LogP7.12
Rot. Bonds10

About [(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

[(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 (PubChem CID 164735125) has the molecular formula C33H48Cl2N2O3 and a molecular weight of 591.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164735125
Molecular FormulaC33H48Cl2N2O3
Molecular Weight591.66 g/mol
Exact Mass590.30
IUPAC Name[(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
SMILESC[C@]12CCC3C(CC[C@@H]4C[C@@H](OC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)CC[C@]34C)C1CCC(=O)N2
InChIInChI=1S/C33H48Cl2N2O3/c1-32-16-14-26(22-24(32)8-11-27-28(32)15-17-33(2)29(27)12-13-30(38)36-33)40-31(39)5-3-4-23-6-9-25(10-7-23)37(20-18-34)21-19-35/h6-7,9-10,24,26-29H,3-5,8,11-22H2,1-2H3,(H,36,38)/t24-,26+,27?,28?,29?,32+,33+/m1/s1
InChIKeyRZUXNVWHBNYWOU-MJNIPYDZSA-N
XLogP7.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(4bR,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] (Z)-3-[3-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate
CID 5387110
[(4aS,4bR,10bS,12aS)-12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 10415645
[(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
(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane
CID 145221595
[(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 4-[bis(2-chloroethyl)amino]benzoate
CID 10030770
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] decanoate
CID 99569189
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 68614878
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate
CID 5133534
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-aminopropanoate
CID 67042774
7-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 130339203
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CCC3C(CC[C@@H]4C[C@@H](OC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)CC[C@]34C)C1CCC(=O)N2.
What is the InChIKey of [(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?
The InChIKey is RZUXNVWHBNYWOU-MJNIPYDZSA-N. The full InChI is InChI=1S/C33H48Cl2N2O3/c1-32-16-14-26(22-24(32)8-11-27-28(32)15-17-33(2)29(27)12-13-30(38)36-33)40-31(39)5-3-4-23-6-9-25(10-7-23)37(20-18-34)21-19-35/h6-7,9-10,24,26-29H,3-5,8,11-22H2,1-2H3,(H,36,38)/t24-,26+,27?,28?,29?,32+,33+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 591.66 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164735125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).