[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate

C72H107N4O9P — CID 140837313

IUPAC[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate
SMILESCOc1ccc(C(OCC2(COP(OCCC#N)N(C(C)C)C(C)C)CCN(C(=O)CCCCCNC(=O)OC3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C72H107N4O9P/c1-51(2)18-16-19-54(7)64-35-36-65-63-34-27-58-48-62(37-39-69(58,8)66(63)38-40-70(64,65)9)85-68(78)74-44-15-13-14-20-67(77)75-45-41-71(42-46-75,50-84-86(83-47-17-43-73)76(52(3)4)53(5)6)49-82-72(55-21-28-59(79-10)29-22-55,56-23-30-60(80-11)31-24-56)57-25-32-61(81-12)33-26-57/h21-33,51-54,62-66H,13-20,34-42,44-50H2,1-12H3,(H,74,78)/t54-,62?,63+,64-,65+,66+,69+,70-,86?/m1/s1
InChIKeyPBOOSPRGUOTEHT-JOYPRVOPSA-N
MW1203.64 g/mol
LogP16.62
Rot. Bonds30

About [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate

[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate (PubChem CID 140837313) has the molecular formula C72H107N4O9P and a molecular weight of 1203.64 g/mol. Its IUPAC name is [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate.

Molecular Properties

Compound Name[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate
PubChem CID140837313
Molecular FormulaC72H107N4O9P
Molecular Weight1203.64 g/mol
Exact Mass1202.78
IUPAC Name[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate
SMILESCOc1ccc(C(OCC2(COP(OCCC#N)N(C(C)C)C(C)C)CCN(C(=O)CCCCCNC(=O)OC3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C72H107N4O9P/c1-51(2)18-16-19-54(7)64-35-36-65-63-34-27-58-48-62(37-39-69(58,8)66(63)38-40-70(64,65)9)85-68(78)74-44-15-13-14-20-67(77)75-45-41-71(42-46-75,50-84-86(83-47-17-43-73)76(52(3)4)53(5)6)49-82-72(55-21-28-59(79-10)29-22-55,56-23-30-60(80-11)31-24-56)57-25-32-61(81-12)33-26-57/h21-33,51-54,62-66H,13-20,34-42,44-50H2,1-12H3,(H,74,78)/t54-,62?,63+,64-,65+,66+,69+,70-,86?/m1/s1
InChIKeyPBOOSPRGUOTEHT-JOYPRVOPSA-N
XLogP16.62
TPSA141.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.64
LogP ≤ 516.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 78319523
[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 163900535
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]hexyl]carbamate
CID 59347313
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritiomethyl)piperidin-1-yl]-6-oxohexyl]carbamate
CID 140837444
6-amino-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]hexan-1-one;[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 159327654
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 87559527
4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 89115100
3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10929980
15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate
CID 158444736
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate
CID 58122886
methyl 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate
CID 135302685
[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]pyrrolidin-3-yl] 4-(butylamino)-4-oxobutanoate
CID 88562053

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate?
The IUPAC name of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate (CID 140837313) is [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate.
What is the SMILES notation for [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate?
The canonical SMILES for [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate is COc1ccc(C(OCC2(COP(OCCC#N)N(C(C)C)C(C)C)CCN(C(=O)CCCCCNC(=O)OC3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate?
The InChIKey is PBOOSPRGUOTEHT-JOYPRVOPSA-N. The full InChI is InChI=1S/C72H107N4O9P/c1-51(2)18-16-19-54(7)64-35-36-65-63-34-27-58-48-62(37-39-69(58,8)66(63)38-40-70(64,65)9)85-68(78)74-44-15-13-14-20-67(77)75-45-41-71(42-46-75,50-84-86(83-47-17-43-73)76(52(3)4)53(5)6)49-82-72(55-21-28-59(79-10)29-22-55,56-23-30-60(80-11)31-24-56)57-25-32-61(81-12)33-26-57/h21-33,51-54,62-66H,13-20,34-42,44-50H2,1-12H3,(H,74,78)/t54-,62?,63+,64-,65+,66+,69+,70-,86?/m1/s1.
What are the key properties of [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate?
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate has a molecular weight of 1203.64 g/mol, XLogP of 16.62, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate is sourced from PubChem (CID 140837313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).