N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide

C44H52N4O4 — CID 10747298

IUPACN-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide
SMILESCc1c2ccncc2c(C)c2c1[nH]c1ccc(C(=O)NCCCCCCNC(=O)C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc12
InChIInChI=1S/C44H52N4O4/c1-26-36-25-45-21-16-31(36)27(2)41-40(26)35-23-29(9-13-38(35)48-41)42(51)47-20-7-5-4-6-19-46-39(50)24-44(52)18-15-37-34-11-8-28-22-30(49)10-12-32(28)33(34)14-17-43(37,44)3/h9-10,12-13,16,21-23,25,33-34,37,48-49,52H,4-8,11,14-15,17-20,24H2,1-3H3,(H,46,50)(H,47,51)/t33-,34-,37+,43+,44-/m1/s1
InChIKeyXGZMMTNZGIZDCF-UTKKKGMLSA-N
MW700.92 g/mol
LogP8.28
Rot. Bonds10

About N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide

N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide (PubChem CID 10747298) has the molecular formula C44H52N4O4 and a molecular weight of 700.92 g/mol. Its IUPAC name is N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide.

Molecular Properties

Compound NameN-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide
PubChem CID10747298
Molecular FormulaC44H52N4O4
Molecular Weight700.92 g/mol
Exact Mass700.40
IUPAC NameN-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide
SMILESCc1c2ccncc2c(C)c2c1[nH]c1ccc(C(=O)NCCCCCCNC(=O)C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc12
InChIInChI=1S/C44H52N4O4/c1-26-36-25-45-21-16-31(36)27(2)41-40(26)35-23-29(9-13-38(35)48-41)42(51)47-20-7-5-4-6-19-46-39(50)24-44(52)18-15-37-34-11-8-28-22-30(49)10-12-32(28)33(34)14-17-43(37,44)3/h9-10,12-13,16,21-23,25,33-34,37,48-49,52H,4-8,11,14-15,17-20,24H2,1-3H3,(H,46,50)(H,47,51)/t33-,34-,37+,43+,44-/m1/s1
InChIKeyXGZMMTNZGIZDCF-UTKKKGMLSA-N
XLogP8.28
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 58.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide?
The IUPAC name of N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide (CID 10747298) is N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide.
What is the SMILES notation for N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide?
The canonical SMILES for N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide is Cc1c2ccncc2c(C)c2c1[nH]c1ccc(C(=O)NCCCCCCNC(=O)C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc12.
What is the InChIKey of N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide?
The InChIKey is XGZMMTNZGIZDCF-UTKKKGMLSA-N. The full InChI is InChI=1S/C44H52N4O4/c1-26-36-25-45-21-16-31(36)27(2)41-40(26)35-23-29(9-13-38(35)48-41)42(51)47-20-7-5-4-6-19-46-39(50)24-44(52)18-15-37-34-11-8-28-22-30(49)10-12-32(28)33(34)14-17-43(37,44)3/h9-10,12-13,16,21-23,25,33-34,37,48-49,52H,4-8,11,14-15,17-20,24H2,1-3H3,(H,46,50)(H,47,51)/t33-,34-,37+,43+,44-/m1/s1.
What are the key properties of N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide?
N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide has a molecular weight of 700.92 g/mol, XLogP of 8.28, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetyl]amino]hexyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazole-9-carboxamide is sourced from PubChem (CID 10747298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).