[(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate

C55H96N4O9 — CID 169146333

IUPAC[(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(=O)N(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C55H96N4O9/c1-38(2)20-17-21-39(3)43-24-25-44-42-23-22-40-36-41(26-28-54(40,13)45(42)27-29-55(43,44)14)65-47(61)37-46(60)58(34-18-30-56-48(62)66-51(4,5)6)32-15-16-33-59(50(64)68-53(10,11)12)35-19-31-57-49(63)67-52(7,8)9/h22,38-39,41-45H,15-21,23-37H2,1-14H3,(H,56,62)(H,57,63)/t39-,41+,42+,43-,44+,45+,54+,55-/m1/s1
InChIKeySTDVTULSDHFMIA-QTXJEDEASA-N
MW957.39 g/mol
LogP12.01
Rot. Bonds21

About [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate

[(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate (PubChem CID 169146333) has the molecular formula C55H96N4O9 and a molecular weight of 957.39 g/mol. Its IUPAC name is [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Name[(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate
PubChem CID169146333
Molecular FormulaC55H96N4O9
Molecular Weight957.39 g/mol
Exact Mass956.72
IUPAC Name[(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(=O)N(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C55H96N4O9/c1-38(2)20-17-21-39(3)43-24-25-44-42-23-22-40-36-41(26-28-54(40,13)45(42)27-29-55(43,44)14)65-47(61)37-46(60)58(34-18-30-56-48(62)66-51(4,5)6)32-15-16-33-59(50(64)68-53(10,11)12)35-19-31-57-49(63)67-52(7,8)9/h22,38-39,41-45H,15-21,23-37H2,1-14H3,(H,56,62)(H,57,63)/t39-,41+,42+,43-,44+,45+,54+,55-/m1/s1
InChIKeySTDVTULSDHFMIA-QTXJEDEASA-N
XLogP12.01
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.39
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate with MolForge

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Related Compounds

[(10R,13R)-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-(3-hydroxypropyl)carbamate
CID 143714503
3-[[(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]oxy]-3-oxopropanoic acid
CID 58391301
tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 102276530
[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-(4,4-dimethylpentyl)carbamate
CID 145157363
[(3R,10S,13S)-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-(2-hydroxyethyl)carbamate
CID 130346580
tert-butyl N-[3-[[(3S,8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591570
[(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-formamidohexyl)carbamate
CID 101033241
[(3R,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] 3-oxobutanoate
CID 99565600
[(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] 4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]amino]-4-oxobutanoate
CID 169146441
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
[(3S,8S,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-[8-(dimethylamino)octyl]-N-[3-(dimethylamino)propyl]carbamate
CID 170101850
[(3S,8S,10R,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-(2-aminoethyl)carbamate
CID 163918326

Frequently Asked Questions

What is the IUPAC name of [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate?
The IUPAC name of [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate (CID 169146333) is [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate.
What is the SMILES notation for [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate?
The canonical SMILES for [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(=O)N(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate?
The InChIKey is STDVTULSDHFMIA-QTXJEDEASA-N. The full InChI is InChI=1S/C55H96N4O9/c1-38(2)20-17-21-39(3)43-24-25-44-42-23-22-40-36-41(26-28-54(40,13)45(42)27-29-55(43,44)14)65-47(61)37-46(60)58(34-18-30-56-48(62)66-51(4,5)6)32-15-16-33-59(50(64)68-53(10,11)12)35-19-31-57-49(63)67-52(7,8)9/h22,38-39,41-45H,15-21,23-37H2,1-14H3,(H,56,62)(H,57,63)/t39-,41+,42+,43-,44+,45+,54+,55-/m1/s1.
What are the key properties of [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate?
[(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate has a molecular weight of 957.39 g/mol, XLogP of 12.01, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-3-oxopropanoate is sourced from PubChem (CID 169146333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).