1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone

C30H37IO4 — CID 121379636

IUPAC1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
SMILESC=C[C@@H]1C[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3C(c3ccc(I)cc3)C[C@]2(C)[C@H]1C(C)=O)OCCO5
InChIInChI=1S/C30H37IO4/c1-4-19-15-25-22-9-11-29(33)17-30(34-13-14-35-30)12-10-24(29)26(22)23(20-5-7-21(31)8-6-20)16-28(25,3)27(19)18(2)32/h4-8,19,22-23,25,27,33H,1,9-17H2,2-3H3/t19-,22+,23?,25+,27+,28+,29-/m1/s1
InChIKeyXZQWZKLNBKZKCV-ZACRHWPSSA-N
MW588.53 g/mol
LogP6.18
Rot. Bonds3

About 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone

1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone (PubChem CID 121379636) has the molecular formula C30H37IO4 and a molecular weight of 588.53 g/mol. Its IUPAC name is 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone.

Molecular Properties

Compound Name1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
PubChem CID121379636
Molecular FormulaC30H37IO4
Molecular Weight588.53 g/mol
Exact Mass588.17
IUPAC Name1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
SMILESC=C[C@@H]1C[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3C(c3ccc(I)cc3)C[C@]2(C)[C@H]1C(C)=O)OCCO5
InChIInChI=1S/C30H37IO4/c1-4-19-15-25-22-9-11-29(33)17-30(34-13-14-35-30)12-10-24(29)26(22)23(20-5-7-21(31)8-6-20)16-28(25,3)27(19)18(2)32/h4-8,19,22-23,25,27,33H,1,9-17H2,2-3H3/t19-,22+,23?,25+,27+,28+,29-/m1/s1
InChIKeyXZQWZKLNBKZKCV-ZACRHWPSSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone with MolForge

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Related Compounds

1-[(5R,8S,13S,14S,16R,17S)-16-ethyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 121379637
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122554735
(5'S,8'S,11'R,13'S,14'R)-11'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 131698774
(5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
CID 67696497
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 177277196
(5'R,8'S,13'S,14'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 172546187
(5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122577646
11-(4-ethenylphenyl)-5',5',13,17-tetramethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol
CID 123683667
(5'R,13'S)-5'-hydroxy-11'-[4-(hydroxymethyl)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 134583140
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
CID 67832491
CID 54767335
CID 54767335
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
CID 67832457

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone?
The IUPAC name of 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone (CID 121379636) is 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone.
What is the SMILES notation for 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone?
The canonical SMILES for 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone is C=C[C@@H]1C[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3C(c3ccc(I)cc3)C[C@]2(C)[C@H]1C(C)=O)OCCO5.
What is the InChIKey of 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone?
The InChIKey is XZQWZKLNBKZKCV-ZACRHWPSSA-N. The full InChI is InChI=1S/C30H37IO4/c1-4-19-15-25-22-9-11-29(33)17-30(34-13-14-35-30)12-10-24(29)26(22)23(20-5-7-21(31)8-6-20)16-28(25,3)27(19)18(2)32/h4-8,19,22-23,25,27,33H,1,9-17H2,2-3H3/t19-,22+,23?,25+,27+,28+,29-/m1/s1.
What are the key properties of 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone?
1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone has a molecular weight of 588.53 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,8S,13S,14S,16S,17S)-16-ethenyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone is sourced from PubChem (CID 121379636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).