5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide

C38H52N-3 — CID 176969794

IUPAC5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide
SMILESC=C/C(CC)=C(/C)CC(CC)CC1CCC2C3CC=C4[CH-]C=C([C-]5C=N[CH-]C(C)=C5)C(=C)C4(C)C3CCC12C
InChIInChI=1S/C38H52N/c1-9-28(21-26(5)29(10-2)11-3)22-32-14-17-35-34-16-13-31-12-15-33(30-20-25(4)23-39-24-30)27(6)38(31,8)36(34)18-19-37(32,35)7/h10,12-13,15,20,23-24,28,32,34-36H,2,6,9,11,14,16-19,21-22H2,1,3-5,7-8H3/q-3/b29-26+
InChIKeyOVSHOHDNFLEDQC-PBBVDAKRSA-N
MW522.84 g/mol
LogP10.57
Rot. Bonds8

About 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide

5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide (PubChem CID 176969794) has the molecular formula C38H52N-3 and a molecular weight of 522.84 g/mol. Its IUPAC name is 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide.

Molecular Properties

Compound Name5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide
PubChem CID176969794
Molecular FormulaC38H52N-3
Molecular Weight522.84 g/mol
Exact Mass522.41
IUPAC Name5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide
SMILESC=C/C(CC)=C(/C)CC(CC)CC1CCC2C3CC=C4[CH-]C=C([C-]5C=N[CH-]C(C)=C5)C(=C)C4(C)C3CCC12C
InChIInChI=1S/C38H52N/c1-9-28(21-26(5)29(10-2)11-3)22-32-14-17-35-34-16-13-31-12-15-33(30-20-25(4)23-39-24-30)27(6)38(31,8)36(34)18-19-37(32,35)7/h10,12-13,15,20,23-24,28,32,34-36H,2,6,9,11,14,16-19,21-22H2,1,3-5,7-8H3/q-3/b29-26+
InChIKeyOVSHOHDNFLEDQC-PBBVDAKRSA-N
XLogP10.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide with MolForge

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Related Compounds

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CID 68126983
(3aS,3bR,9aR,9bS,10S,11aS)-11a-methyl-10-prop-2-enyl-1,2,3,3a,3b,4,9a,9b,10,11-decahydroindeno[4,5-h]isoquinoline
CID 68135295
N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine
CID 90908706
ethane;molecular hydrogen;(2E)-2-[(Z)-prop-1-enyl]-3-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-2,4-dien-1-imine
CID 153335285
(3S,5R,9R,14S,16S,17S)-17-butan-2-yl-13-methyl-16-(3-methylbut-2-enyl)-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;N-propylethanimine
CID 153604788
ethane;(2Z)-5-(3-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-prop-2-enylideneheptan-1-imine
CID 162382704
methane;(2Z)-5-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-prop-2-enylidenehex-5-en-1-imine
CID 162382714
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-prop-2-enylethanimine;ethane;methane
CID 168883636
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine
CID 168883714
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane
CID 168883802
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-prop-2-enylethanimine
CID 169818277
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylprop-2-enyl)ethanimine
CID 169846151

Frequently Asked Questions

What is the IUPAC name of 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide?
The IUPAC name of 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide (CID 176969794) is 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide.
What is the SMILES notation for 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide?
The canonical SMILES for 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide is C=C/C(CC)=C(/C)CC(CC)CC1CCC2C3CC=C4[CH-]C=C([C-]5C=N[CH-]C(C)=C5)C(=C)C4(C)C3CCC12C.
What is the InChIKey of 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide?
The InChIKey is OVSHOHDNFLEDQC-PBBVDAKRSA-N. The full InChI is InChI=1S/C38H52N/c1-9-28(21-26(5)29(10-2)11-3)22-32-14-17-35-34-16-13-31-12-15-33(30-20-25(4)23-39-24-30)27(6)38(31,8)36(34)18-19-37(32,35)7/h10,12-13,15,20,23-24,28,32,34-36H,2,6,9,11,14,16-19,21-22H2,1,3-5,7-8H3/q-3/b29-26+.
What are the key properties of 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide?
5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide has a molecular weight of 522.84 g/mol, XLogP of 10.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[17-[(4Z)-2,5-diethyl-4-methylhepta-4,6-dienyl]-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-id-2-yl]-3-methyl-2H-pyridine-2,5-diide is sourced from PubChem (CID 176969794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).