[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate

C24H40Cl2NO6P — CID 99573514

IUPAC[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
SMILESC[C@]12CC[C@@H](OC(=O)N(CCCl)CCCl)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OP(=O)(O)O)CC[C@@H]12
InChIInChI=1S/C24H40Cl2NO6P/c1-23-9-7-17(32-22(28)27(13-11-25)14-12-26)15-16(23)3-4-18-19-5-6-21(33-34(29,30)31)24(19,2)10-8-20(18)23/h16-21H,3-15H2,1-2H3,(H2,29,30,31)/t16-,17-,18+,19+,20+,21+,23+,24+/m1/s1
InChIKeyAZSRKOWMDNSWGA-YKDNGQIQSA-N
MW540.47 g/mol
LogP5.79
Rot. Bonds7

About [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate

[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate (PubChem CID 99573514) has the molecular formula C24H40Cl2NO6P and a molecular weight of 540.47 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
PubChem CID99573514
Molecular FormulaC24H40Cl2NO6P
Molecular Weight540.47 g/mol
Exact Mass539.20
IUPAC Name[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
SMILESC[C@]12CC[C@@H](OC(=O)N(CCCl)CCCl)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OP(=O)(O)O)CC[C@@H]12
InChIInChI=1S/C24H40Cl2NO6P/c1-23-9-7-17(32-22(28)27(13-11-25)14-12-26)15-16(23)3-4-18-19-5-6-21(33-34(29,30)31)24(19,2)10-8-20(18)23/h16-21H,3-15H2,1-2H3,(H2,29,30,31)/t16-,17-,18+,19+,20+,21+,23+,24+/m1/s1
InChIKeyAZSRKOWMDNSWGA-YKDNGQIQSA-N
XLogP5.79
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
CID 99575728
[(3S,5R,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
CID 69004323
tetrasodium;[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-phosphonatoacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-phosphonatoacetate
CID 135072990
[(3R,5S,8S,9S,10S,13R,14S,17R)-17-[3-(dimethylamino)-2-[(dimethylamino)methyl]propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99571272
2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776
[(3R,5R,10S,13S,17S)-17-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91749005
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate
CID 10721907
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[cyanomethyl(methyl)amino]-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-chloroacetate
CID 99568950
[(3S,10S,13R,17S)-17-acetyloxy-13-(cyanomethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118258269
[(8R,9S,10S,13S,14S)-17-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 22295342

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate (CID 99573514) is [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate is C[C@]12CC[C@@H](OC(=O)N(CCCl)CCCl)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OP(=O)(O)O)CC[C@@H]12.
What is the InChIKey of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate?
The InChIKey is AZSRKOWMDNSWGA-YKDNGQIQSA-N. The full InChI is InChI=1S/C24H40Cl2NO6P/c1-23-9-7-17(32-22(28)27(13-11-25)14-12-26)15-16(23)3-4-18-19-5-6-21(33-34(29,30)31)24(19,2)10-8-20(18)23/h16-21H,3-15H2,1-2H3,(H2,29,30,31)/t16-,17-,18+,19+,20+,21+,23+,24+/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate?
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate has a molecular weight of 540.47 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate is sourced from PubChem (CID 99573514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).