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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide

C45H54N4O4 — CID 10676329

IUPAC2-[(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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide
SMILESCc1c2cnccc2c(C)c2c1c1ccccc1n2CC(=O)NCCCCCCNC(=O)C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C45H54N4O4/c1-28-37-26-46-23-18-32(37)29(2)43-42(28)36-10-6-7-11-39(36)49(43)27-41(52)48-22-9-5-4-8-21-47-40(51)25-45(53)20-17-38-35-14-12-30-24-31(50)13-15-33(30)34(35)16-19-44(38,45)3/h6-7,10-11,13,15,18,23-24,26,34-35,38,50,53H,4-5,8-9,12,14,16-17,19-22,25,27H2,1-3H3,(H,47,51)(H,48,52)/t34-,35-,38+,44+,45-/m1/s1
InChIKeyJEWBWPLWZHOSLE-RGYKMNPYSA-N
MW714.95 g/mol
LogP8.14
Rot. Bonds11

About 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide

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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide (PubChem CID 10676329) has the molecular formula C45H54N4O4 and a molecular weight of 714.95 g/mol. Its IUPAC name is 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide.

Molecular Properties

Compound Name2-[(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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide
PubChem CID10676329
Molecular FormulaC45H54N4O4
Molecular Weight714.95 g/mol
Exact Mass714.41
IUPAC Name2-[(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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide
SMILESCc1c2cnccc2c(C)c2c1c1ccccc1n2CC(=O)NCCCCCCNC(=O)C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C45H54N4O4/c1-28-37-26-46-23-18-32(37)29(2)43-42(28)36-10-6-7-11-39(36)49(43)27-41(52)48-22-9-5-4-8-21-47-40(51)25-45(53)20-17-38-35-14-12-30-24-31(50)13-15-33(30)34(35)16-19-44(38,45)3/h6-7,10-11,13,15,18,23-24,26,34-35,38,50,53H,4-5,8-9,12,14,16-17,19-22,25,27H2,1-3H3,(H,47,51)(H,48,52)/t34-,35-,38+,44+,45-/m1/s1
InChIKeyJEWBWPLWZHOSLE-RGYKMNPYSA-N
XLogP8.14
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide?
The IUPAC name of 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide (CID 10676329) is 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide.
What is the SMILES notation for 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide?
The canonical SMILES for 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide is Cc1c2cnccc2c(C)c2c1c1ccccc1n2CC(=O)NCCCCCCNC(=O)C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide?
The InChIKey is JEWBWPLWZHOSLE-RGYKMNPYSA-N. The full InChI is InChI=1S/C45H54N4O4/c1-28-37-26-46-23-18-32(37)29(2)43-42(28)36-10-6-7-11-39(36)49(43)27-41(52)48-22-9-5-4-8-21-47-40(51)25-45(53)20-17-38-35-14-12-30-24-31(50)13-15-33(30)34(35)16-19-44(38,45)3/h6-7,10-11,13,15,18,23-24,26,34-35,38,50,53H,4-5,8-9,12,14,16-17,19-22,25,27H2,1-3H3,(H,47,51)(H,48,52)/t34-,35-,38+,44+,45-/m1/s1.
What are the key properties of 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide?
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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide has a molecular weight of 714.95 g/mol, XLogP of 8.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[6-[[2-(5,11-dimethylpyrido[4,3-b]carbazol-6-yl)acetyl]amino]hexyl]acetamide is sourced from PubChem (CID 10676329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).