[(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate

C54H86N10O4 — CID 122591571

IUPAC[(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCCNCCCCNCCCNC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CC[C@H]([C@H](C)CCCC(C)C)[C@H]7CC[C@@H]65)C4)cc3)c2n1
InChIInChI=1S/C54H86N10O4/c1-6-7-31-59-51-62-48(55)47-49(63-51)64(52(66)61-47)35-38-15-17-39(18-16-38)50(65)58-32-11-29-56-27-8-9-28-57-30-12-33-60-53(67)68-41-25-26-54(5)40(34-41)19-20-45-44-22-21-42(43(44)23-24-46(45)54)37(4)14-10-13-36(2)3/h15-19,36-37,41-46,56-57H,6-14,20-35H2,1-5H3,(H,58,65)(H,60,67)(H,61,66)(H3,55,59,62,63)/t37-,41+,42-,43-,44-,45+,46+,54+/m1/s1
InChIKeyNIAMZYDLHHOKOB-SOKVGORPSA-N
MW939.35 g/mol
LogP9.18
Rot. Bonds26

About [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate

[(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate (PubChem CID 122591571) has the molecular formula C54H86N10O4 and a molecular weight of 939.35 g/mol. Its IUPAC name is [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate.

Molecular Properties

Compound Name[(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate
PubChem CID122591571
Molecular FormulaC54H86N10O4
Molecular Weight939.35 g/mol
Exact Mass938.68
IUPAC Name[(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCCNCCCCNCCCNC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CC[C@H]([C@H](C)CCCC(C)C)[C@H]7CC[C@@H]65)C4)cc3)c2n1
InChIInChI=1S/C54H86N10O4/c1-6-7-31-59-51-62-48(55)47-49(63-51)64(52(66)61-47)35-38-15-17-39(18-16-38)50(65)58-32-11-29-56-27-8-9-28-57-30-12-33-60-53(67)68-41-25-26-54(5)40(34-41)19-20-45-44-22-21-42(43(44)23-24-46(45)54)37(4)14-10-13-36(2)3/h15-19,36-37,41-46,56-57H,6-14,20-35H2,1-5H3,(H,58,65)(H,60,67)(H,61,66)(H3,55,59,62,63)/t37-,41+,42-,43-,44-,45+,46+,54+/m1/s1
InChIKeyNIAMZYDLHHOKOB-SOKVGORPSA-N
XLogP9.18
TPSA193.11 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500939.35
LogP ≤ 59.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate with MolForge

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Related Compounds

[(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
[(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-(4-aminobutylamino)propyl]carbamate;dihydrochloride
CID 168876321
[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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane
CID 171500328
[(3S,8S,10R,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] 4-amino-2-methylbenzoate
CID 129259219
methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
[(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-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate
CID 102416128
3-[[(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]oxycarbonyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118134918
[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-aminoethyl)carbamate
CID 15493869
[(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
[(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-isocyanatohexyl)carbamate
CID 87377559
[(3S,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-(2-aminoethyl)carbamate;[(3S,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] carbonochloridate;ethane-1,2-diamine
CID 159615873
tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591572

Frequently Asked Questions

What is the IUPAC name of [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate?
The IUPAC name of [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate (CID 122591571) is [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate.
What is the SMILES notation for [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate?
The canonical SMILES for [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCCNCCCCNCCCNC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CC[C@H]([C@H](C)CCCC(C)C)[C@H]7CC[C@@H]65)C4)cc3)c2n1.
What is the InChIKey of [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate?
The InChIKey is NIAMZYDLHHOKOB-SOKVGORPSA-N. The full InChI is InChI=1S/C54H86N10O4/c1-6-7-31-59-51-62-48(55)47-49(63-51)64(52(66)61-47)35-38-15-17-39(18-16-38)50(65)58-32-11-29-56-27-8-9-28-57-30-12-33-60-53(67)68-41-25-26-54(5)40(34-41)19-20-45-44-22-21-42(43(44)23-24-46(45)54)37(4)14-10-13-36(2)3/h15-19,36-37,41-46,56-57H,6-14,20-35H2,1-5H3,(H,58,65)(H,60,67)(H,61,66)(H3,55,59,62,63)/t37-,41+,42-,43-,44-,45+,46+,54+/m1/s1.
What are the key properties of [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate?
[(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate has a molecular weight of 939.35 g/mol, XLogP of 9.18, 26 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate is sourced from PubChem (CID 122591571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).