(2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid

C27H38O5 — CID 70210137

IUPAC(2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid
SMILESC=C1C[C@@]2(C)[C@@H](CC[C@@]2(O)C(=C)C[C@@H](C)C(=O)O)[C@@H]2CC=C3CC4(CC[C@@H]3[C@@H]12)OCCO4
InChIInChI=1S/C27H38O5/c1-16(24(28)29)13-18(3)27(30)10-8-22-21-6-5-19-15-26(31-11-12-32-26)9-7-20(19)23(21)17(2)14-25(22,27)4/h5,16,20-23,30H,2-3,6-15H2,1,4H3,(H,28,29)/t16-,20+,21+,22+,23-,25+,27-/m1/s1
InChIKeyPVUXRPMJJBNPBM-IPAYOVJASA-N
MW442.60 g/mol
LogP4.87
Rot. Bonds4

About (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid

(2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid (PubChem CID 70210137) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid
PubChem CID70210137
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name(2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid
SMILESC=C1C[C@@]2(C)[C@@H](CC[C@@]2(O)C(=C)C[C@@H](C)C(=O)O)[C@@H]2CC=C3CC4(CC[C@@H]3[C@@H]12)OCCO4
InChIInChI=1S/C27H38O5/c1-16(24(28)29)13-18(3)27(30)10-8-22-21-6-5-19-15-26(31-11-12-32-26)9-7-20(19)23(21)17(2)14-25(22,27)4/h5,16,20-23,30H,2-3,6-15H2,1,4H3,(H,28,29)/t16-,20+,21+,22+,23-,25+,27-/m1/s1
InChIKeyPVUXRPMJJBNPBM-IPAYOVJASA-N
XLogP4.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid with MolForge

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Related Compounds

(2R)-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpent-4-enoic acid
CID 57323533
(8R,9S,10R,13S,14S,16S)-16-bromo-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 54501104
(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 10972123
(8S,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 71587177
CID 22847993
CID 22847993
(8S,9S,10R,13S,14R,17R)-17-hydroxy-17-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-10,13-dimethylspiro[1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 125036426
(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol
CID 158947290
CID 13370497
CID 13370497
[(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate
CID 59386596
lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid
CID 173366603
CID 101027136
CID 101027136
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid?
The IUPAC name of (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid (CID 70210137) is (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid.
What is the SMILES notation for (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid?
The canonical SMILES for (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid is C=C1C[C@@]2(C)[C@@H](CC[C@@]2(O)C(=C)C[C@@H](C)C(=O)O)[C@@H]2CC=C3CC4(CC[C@@H]3[C@@H]12)OCCO4.
What is the InChIKey of (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid?
The InChIKey is PVUXRPMJJBNPBM-IPAYOVJASA-N. The full InChI is InChI=1S/C27H38O5/c1-16(24(28)29)13-18(3)27(30)10-8-22-21-6-5-19-15-26(31-11-12-32-26)9-7-20(19)23(21)17(2)14-25(22,27)4/h5,16,20-23,30H,2-3,6-15H2,1,4H3,(H,28,29)/t16-,20+,21+,22+,23-,25+,27-/m1/s1.
What are the key properties of (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid?
(2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid has a molecular weight of 442.60 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(8'S,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-13'-methyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-methylpent-4-enoic acid is sourced from PubChem (CID 70210137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).