[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate

C63H105N3O8 — CID 169146407

IUPAC[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCCCCCCC(C)(C)NC(=O)OCc5ccc(OC)cc5)CCC(C)(C)NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C63H105N3O8/c1-15-47(44(2)3)27-24-45(4)52-32-33-53-51-31-28-48-42-50(34-37-62(48,12)54(51)35-38-63(52,53)13)73-56(68)23-21-22-55(67)66(41-39-61(10,11)65-58(70)74-59(5,6)7)40-20-18-16-17-19-36-60(8,9)64-57(69)72-43-46-25-29-49(71-14)30-26-46/h25-26,28-30,44-45,47,50-54H,15-24,27,31-43H2,1-14H3,(H,64,69)(H,65,70)/t45-,47-,50+,51+,52-,53+,54+,62+,63-/m1/s1
InChIKeyTUCXRDPEUQLVTI-KKNLFSDQSA-N
MW1032.55 g/mol
LogP15.32
Rot. Bonds27

About [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate (PubChem CID 169146407) has the molecular formula C63H105N3O8 and a molecular weight of 1032.55 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate
PubChem CID169146407
Molecular FormulaC63H105N3O8
Molecular Weight1032.55 g/mol
Exact Mass1031.79
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCCCCCCC(C)(C)NC(=O)OCc5ccc(OC)cc5)CCC(C)(C)NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C63H105N3O8/c1-15-47(44(2)3)27-24-45(4)52-32-33-53-51-31-28-48-42-50(34-37-62(48,12)54(51)35-38-63(52,53)13)73-56(68)23-21-22-55(67)66(41-39-61(10,11)65-58(70)74-59(5,6)7)40-20-18-16-17-19-36-60(8,9)64-57(69)72-43-46-25-29-49(71-14)30-26-46/h25-26,28-30,44-45,47,50-54H,15-24,27,31-43H2,1-14H3,(H,64,69)(H,65,70)/t45-,47-,50+,51+,52-,53+,54+,62+,63-/m1/s1
InChIKeyTUCXRDPEUQLVTI-KKNLFSDQSA-N
XLogP15.32
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.55
LogP ≤ 515.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate (CID 169146407) is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC(=O)N(CCCCCCCC(C)(C)NC(=O)OCc5ccc(OC)cc5)CCC(C)(C)NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
The InChIKey is TUCXRDPEUQLVTI-KKNLFSDQSA-N. The full InChI is InChI=1S/C63H105N3O8/c1-15-47(44(2)3)27-24-45(4)52-32-33-53-51-31-28-48-42-50(34-37-62(48,12)54(51)35-38-63(52,53)13)73-56(68)23-21-22-55(67)66(41-39-61(10,11)65-58(70)74-59(5,6)7)40-20-18-16-17-19-36-60(8,9)64-57(69)72-43-46-25-29-49(71-14)30-26-46/h25-26,28-30,44-45,47,50-54H,15-24,27,31-43H2,1-14H3,(H,64,69)(H,65,70)/t45-,47-,50+,51+,52-,53+,54+,62+,63-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate?
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate has a molecular weight of 1032.55 g/mol, XLogP of 15.32, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[[8-[(4-methoxyphenyl)methoxycarbonylamino]-8-methylnonyl]-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-oxopentanoate is sourced from PubChem (CID 169146407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).