18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate

C45H79O4- — CID 21155389

IUPAC18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C=C4C[C@](O)(CCCCCCCCCCCCCCCCCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H80O4/c1-34(2)22-21-23-35(3)37-25-26-38-42-39(27-29-44(37,38)5)43(4)30-31-45(49,33-36(43)32-40(42)46)28-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-41(47)48/h32,34-35,37-40,42,46,49H,6-31,33H2,1-5H3,(H,47,48)/p-1/t35-,37-,38+,39+,40?,42+,43+,44-,45+/m1/s1
InChIKeyRAVYARHANJZJAV-KFUBFYICSA-M
MW684.12 g/mol
LogP11.11
Rot. Bonds23

About 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate

18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate (PubChem CID 21155389) has the molecular formula C45H79O4- and a molecular weight of 684.12 g/mol. Its IUPAC name is 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate.

Molecular Properties

Compound Name18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate
PubChem CID21155389
Molecular FormulaC45H79O4-
Molecular Weight684.12 g/mol
Exact Mass683.60
IUPAC Name18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C=C4C[C@](O)(CCCCCCCCCCCCCCCCCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H80O4/c1-34(2)22-21-23-35(3)37-25-26-38-42-39(27-29-44(37,38)5)43(4)30-31-45(49,33-36(43)32-40(42)46)28-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-41(47)48/h32,34-35,37-40,42,46,49H,6-31,33H2,1-5H3,(H,47,48)/p-1/t35-,37-,38+,39+,40?,42+,43+,44-,45+/m1/s1
InChIKeyRAVYARHANJZJAV-KFUBFYICSA-M
XLogP11.11
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.12
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate with MolForge

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Related Compounds

[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-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] acetate
CID 11236143
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-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] acetate
CID 125031709
[(10R,13R,17R)-7-hydroxy-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] acetate
CID 54243603
(3S,7S,8S,9S,10R,13R,14S)-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]phenanthrene-3,7-diol
CID 71748931
(3S,7R,8S,9S,10R,13R,14S,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]phenanthrene-3,7-diol;hydrate
CID 141498232
4-[[(8S,9S,10R,13R,14S,17R)-7-hydroxy-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-oxobutanoic acid
CID 22826218
acetyloxymethyl 2-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-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]acetate
CID 118707226
6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoic acid
CID 71338677
2-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-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]-1-morpholin-4-ylethanone
CID 118707219
(4S)-4-[(3S,7S,8R,9R,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163033057
3-[(1S,4S)-4-hydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-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-7-ol
CID 42622286
(2R,6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 122449132

Frequently Asked Questions

What is the IUPAC name of 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate?
The IUPAC name of 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate (CID 21155389) is 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate.
What is the SMILES notation for 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate?
The canonical SMILES for 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C=C4C[C@](O)(CCCCCCCCCCCCCCCCCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate?
The InChIKey is RAVYARHANJZJAV-KFUBFYICSA-M. The full InChI is InChI=1S/C45H80O4/c1-34(2)22-21-23-35(3)37-25-26-38-42-39(27-29-44(37,38)5)43(4)30-31-45(49,33-36(43)32-40(42)46)28-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-41(47)48/h32,34-35,37-40,42,46,49H,6-31,33H2,1-5H3,(H,47,48)/p-1/t35-,37-,38+,39+,40?,42+,43+,44-,45+/m1/s1.
What are the key properties of 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate?
18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate has a molecular weight of 684.12 g/mol, XLogP of 11.11, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(3S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]octadecanoate is sourced from PubChem (CID 21155389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).