[(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

C36H57N3O3 — CID 121367034

IUPAC[(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@]1(N)[C@]3(N)CCC(=O)[C@@]3(C)CC[C@]21N
InChIInChI=1S/C36H57N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(41)42-29-19-20-30-28(27-29)21-23-36(39)34(30,37)26-25-33(2)31(40)22-24-35(33,36)38/h10-11,19-20,27H,3-9,12-18,21-26,37-39H2,1-2H3/b11-10-/t33-,34+,35+,36+/m1/s1
InChIKeyCIDPSSGPGNCKRC-BCQMYZFTSA-N
MW579.87 g/mol
LogP7.29
Rot. Bonds16

About [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

[(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (PubChem CID 121367034) has the molecular formula C36H57N3O3 and a molecular weight of 579.87 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
PubChem CID121367034
Molecular FormulaC36H57N3O3
Molecular Weight579.87 g/mol
Exact Mass579.44
IUPAC Name[(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@]1(N)[C@]3(N)CCC(=O)[C@@]3(C)CC[C@]21N
InChIInChI=1S/C36H57N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(41)42-29-19-20-30-28(27-29)21-23-36(39)34(30,37)26-25-33(2)31(40)22-24-35(33,36)38/h10-11,19-20,27H,3-9,12-18,21-26,37-39H2,1-2H3/b11-10-/t33-,34+,35+,36+/m1/s1
InChIKeyCIDPSSGPGNCKRC-BCQMYZFTSA-N
XLogP7.29
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.87
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 162871617
ethane;(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-octadec-9-enoate
CID 143766004
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) hexanoate
CID 47140803
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (CID 121367034) is [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@]1(N)[C@]3(N)CCC(=O)[C@@]3(C)CC[C@]21N.
What is the InChIKey of [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?
The InChIKey is CIDPSSGPGNCKRC-BCQMYZFTSA-N. The full InChI is InChI=1S/C36H57N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(41)42-29-19-20-30-28(27-29)21-23-36(39)34(30,37)26-25-33(2)31(40)22-24-35(33,36)38/h10-11,19-20,27H,3-9,12-18,21-26,37-39H2,1-2H3/b11-10-/t33-,34+,35+,36+/m1/s1.
What are the key properties of [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?
[(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate has a molecular weight of 579.87 g/mol, XLogP of 7.29, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 121367034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).