[(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate

C44H56O2 — CID 129449483

IUPAC[(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C\c5c6ccccc6cc6ccccc56)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C44H56O2/c1-29(2)11-10-12-30(3)39-20-21-40-38-18-17-33-28-34(23-25-43(33,4)41(38)24-26-44(39,40)5)46-42(45)22-19-37-35-15-8-6-13-31(35)27-32-14-7-9-16-36(32)37/h6-9,13-17,19,22,27,29-30,34,38-41H,10-12,18,20-21,23-26,28H2,1-5H3/b22-19-/t30-,34+,38-,39+,40-,41-,43+,44-/m1/s1
InChIKeyHWPKACQLFFCDBD-JXXBHMTBSA-N
MW616.93 g/mol
LogP11.96
Rot. Bonds8

About [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate

[(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate (PubChem CID 129449483) has the molecular formula C44H56O2 and a molecular weight of 616.93 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate.

Molecular Properties

Compound Name[(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate
PubChem CID129449483
Molecular FormulaC44H56O2
Molecular Weight616.93 g/mol
Exact Mass616.43
IUPAC Name[(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C\c5c6ccccc6cc6ccccc56)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C44H56O2/c1-29(2)11-10-12-30(3)39-20-21-40-38-18-17-33-28-34(23-25-43(33,4)41(38)24-26-44(39,40)5)46-42(45)22-19-37-35-15-8-6-13-31(35)27-32-14-7-9-16-36(32)37/h6-9,13-17,19,22,27,29-30,34,38-41H,10-12,18,20-21,23-26,28H2,1-5H3/b22-19-/t30-,34+,38-,39+,40-,41-,43+,44-/m1/s1
InChIKeyHWPKACQLFFCDBD-JXXBHMTBSA-N
XLogP11.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate with MolForge

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Related Compounds

[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-anthracen-9-ylprop-2-enoate
CID 124901211
[(3S,8S,9S,10R,13R,14S,17R)-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] anthracene-9-carboxylate
CID 174491861
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-but-2-enoate
CID 124897711
[(3S,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] 5-phenylpenta-2,4-dienoate
CID 71963837
[(3S,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] (2E,4E)-5-phenylpenta-2,4-dienoate
CID 51052190
[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] naphthalene-1-carboxylate
CID 58445454
4-[[(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]oxy]-4-oxobut-2-enoic acid
CID 91381747
[(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] 3-cyanoprop-2-enoate
CID 123745814
[(3S,8R,9R,10R,13S,14R)-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] benzoate
CID 53393669
[(3S,8S,9S,10R,13R,14R,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] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162897460
[(3S,8R,9R,10R,13S,14R,17S)-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] butanoate
CID 124900192
[(3R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 11885796

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate?
The IUPAC name of [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate (CID 129449483) is [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate.
What is the SMILES notation for [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate?
The canonical SMILES for [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C\c5c6ccccc6cc6ccccc56)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate?
The InChIKey is HWPKACQLFFCDBD-JXXBHMTBSA-N. The full InChI is InChI=1S/C44H56O2/c1-29(2)11-10-12-30(3)39-20-21-40-38-18-17-33-28-34(23-25-43(33,4)41(38)24-26-44(39,40)5)46-42(45)22-19-37-35-15-8-6-13-31(35)27-32-14-7-9-16-36(32)37/h6-9,13-17,19,22,27,29-30,34,38-41H,10-12,18,20-21,23-26,28H2,1-5H3/b22-19-/t30-,34+,38-,39+,40-,41-,43+,44-/m1/s1.
What are the key properties of [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate?
[(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate has a molecular weight of 616.93 g/mol, XLogP of 11.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9R,10R,13R,14R,17S)-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] (Z)-3-anthracen-9-ylprop-2-enoate is sourced from PubChem (CID 129449483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).