[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate

C51H75Cl2NO6 — CID 15231346

IUPAC[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)COC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)CC[C@@H]12
InChIInChI=1S/C51H75Cl2NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-48(56)59-42-35-38(2)50-40(36-42)23-26-43-44(50)29-30-51(3)45(43)27-28-46(51)60-49(57)37-58-47(55)20-17-18-39-21-24-41(25-22-39)54(33-31-52)34-32-53/h21-22,24-25,35-36,43-46H,4-20,23,26-34,37H2,1-3H3/t43-,44+,45+,46+,51+/m1/s1
InChIKeyYJNOVVIURSIDHN-ZGKQDQPASA-N
MW869.07 g/mol
LogP13.00
Rot. Bonds27

About [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate

[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate (PubChem CID 15231346) has the molecular formula C51H75Cl2NO6 and a molecular weight of 869.07 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
PubChem CID15231346
Molecular FormulaC51H75Cl2NO6
Molecular Weight869.07 g/mol
Exact Mass867.50
IUPAC Name[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)COC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)CC[C@@H]12
InChIInChI=1S/C51H75Cl2NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-48(56)59-42-35-38(2)50-40(36-42)23-26-43-44(50)29-30-51(3)45(43)27-28-46(51)60-49(57)37-58-47(55)20-17-18-39-21-24-41(25-22-39)54(33-31-52)34-32-53/h21-22,24-25,35-36,43-46H,4-20,23,26-34,37H2,1-3H3/t43-,44+,45+,46+,51+/m1/s1
InChIKeyYJNOVVIURSIDHN-ZGKQDQPASA-N
XLogP13.00
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.07
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate with MolForge

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Related Compounds

[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 24837845
[(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
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate;N-[(Z)-[10-[(Z)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 173331120
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 169440017
[(8R,9S,13S,14S)-13-methyl-17-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 11-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]undecanoate
CID 151622472
[(8S,9S,13S,14S,17R)-3-[(4-fluorophenyl)methoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 51709129
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate
CID 101366921
(3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 123778437
(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate
CID 167996275
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate
CID 154095482

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate?
The IUPAC name of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate (CID 15231346) is [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)COC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate?
The InChIKey is YJNOVVIURSIDHN-ZGKQDQPASA-N. The full InChI is InChI=1S/C51H75Cl2NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-48(56)59-42-35-38(2)50-40(36-42)23-26-43-44(50)29-30-51(3)45(43)27-28-46(51)60-49(57)37-58-47(55)20-17-18-39-21-24-41(25-22-39)54(33-31-52)34-32-53/h21-22,24-25,35-36,43-46H,4-20,23,26-34,37H2,1-3H3/t43-,44+,45+,46+,51+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate?
[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate has a molecular weight of 869.07 g/mol, XLogP of 13.00, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate is sourced from PubChem (CID 15231346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).