(9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane

C44H80O2 — CID 142525954

IUPAC(9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane
SMILESCC.CC.CC(C)CCCCC1CCC2C3CC=C4CCCCC4(C)[C@H]3CCC12C.CCC.CCC.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H44.C8H8O2.2C3H8.2C2H6/c1-19(2)9-5-6-10-21-13-15-23-22-14-12-20-11-7-8-17-25(20,3)24(22)16-18-26(21,23)4;1-6-2-4-7(5-3-6)8(9)10;2*1-3-2;2*1-2/h12,19,21-24H,5-11,13-18H2,1-4H3;2-5H,1H3,(H,9,10);2*3H2,1-2H3;2*1-2H3/t21?,22?,23?,24-,25?,26?;;;;;/m0...../s1
InChIKeyMPLLSCPIKXQKOH-CKIMOPSJSA-N
MW641.12 g/mol
LogP14.75
Rot. Bonds6

About (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane

(9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane (PubChem CID 142525954) has the molecular formula C44H80O2 and a molecular weight of 641.12 g/mol. Its IUPAC name is (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane.

Molecular Properties

Compound Name(9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane
PubChem CID142525954
Molecular FormulaC44H80O2
Molecular Weight641.12 g/mol
Exact Mass640.62
IUPAC Name(9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane
SMILESCC.CC.CC(C)CCCCC1CCC2C3CC=C4CCCCC4(C)[C@H]3CCC12C.CCC.CCC.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H44.C8H8O2.2C3H8.2C2H6/c1-19(2)9-5-6-10-21-13-15-23-22-14-12-20-11-7-8-17-25(20,3)24(22)16-18-26(21,23)4;1-6-2-4-7(5-3-6)8(9)10;2*1-3-2;2*1-2/h12,19,21-24H,5-11,13-18H2,1-4H3;2-5H,1H3,(H,9,10);2*3H2,1-2H3;2*1-2H3/t21?,22?,23?,24-,25?,26?;;;;;/m0...../s1
InChIKeyMPLLSCPIKXQKOH-CKIMOPSJSA-N
XLogP14.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.12
LogP ≤ 514.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane with MolForge

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Related Compounds

(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154673167
N,10,13-trimethyl-N-(4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 170790646
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
(3S)-3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144759476
3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropanoic acid
CID 174284003
3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid
CID 142431942
10,13-dimethyl-17-(5-methylhexyl)-3-phenylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 156542683
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111

Frequently Asked Questions

What is the IUPAC name of (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane?
The IUPAC name of (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane (CID 142525954) is (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane.
What is the SMILES notation for (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane?
The canonical SMILES for (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane is CC.CC.CC(C)CCCCC1CCC2C3CC=C4CCCCC4(C)[C@H]3CCC12C.CCC.CCC.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane?
The InChIKey is MPLLSCPIKXQKOH-CKIMOPSJSA-N. The full InChI is InChI=1S/C26H44.C8H8O2.2C3H8.2C2H6/c1-19(2)9-5-6-10-21-13-15-23-22-14-12-20-11-7-8-17-25(20,3)24(22)16-18-26(21,23)4;1-6-2-4-7(5-3-6)8(9)10;2*1-3-2;2*1-2/h12,19,21-24H,5-11,13-18H2,1-4H3;2-5H,1H3,(H,9,10);2*3H2,1-2H3;2*1-2H3/t21?,22?,23?,24-,25?,26?;;;;;/m0...../s1.
What are the key properties of (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane?
(9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane has a molecular weight of 641.12 g/mol, XLogP of 14.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;4-methylbenzoic acid;propane is sourced from PubChem (CID 142525954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).