(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]

C21H26O3 — CID 59913824

IUPAC(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]
SMILESCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H26O3/c1-20-9-7-17-16-6-4-15(22-2)13-14(16)3-5-18(17)19(20)8-10-21(20)23-11-12-24-21/h4-6,13,17,19H,3,7-12H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyODEQETVUKSXCMM-HOJAQTOUSA-N
MW326.44 g/mol
LogP4.21
Rot. Bonds1

About (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]

(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene] (PubChem CID 59913824) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]
PubChem CID59913824
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]
SMILESCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H26O3/c1-20-9-7-17-16-6-4-15(22-2)13-14(16)3-5-18(17)19(20)8-10-21(20)23-11-12-24-21/h4-6,13,17,19H,3,7-12H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyODEQETVUKSXCMM-HOJAQTOUSA-N
XLogP4.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene] with MolForge

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Related Compounds

(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22789968
(8'S,9'S,13'S,14'S)-3'-methoxy-7',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-11'-one
CID 91602524
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91744374
3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-8',9',11'-triol
CID 123863844
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59776780
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
(9S,13S,14S)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54336672
(9S,13S,14S,16R,17R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 11346702
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
(9S,13R,14R)-13-methyl-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthrene
CID 173286504

Frequently Asked Questions

What is the IUPAC name of (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]?
The IUPAC name of (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene] (CID 59913824) is (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene] is COc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]?
The InChIKey is ODEQETVUKSXCMM-HOJAQTOUSA-N. The full InChI is InChI=1S/C21H26O3/c1-20-9-7-17-16-6-4-15(22-2)13-14(16)3-5-18(17)19(20)8-10-21(20)23-11-12-24-21/h4-6,13,17,19H,3,7-12H2,1-2H3/t17-,19+,20+/m1/s1.
What are the key properties of (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]?
(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene] has a molecular weight of 326.44 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 59913824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).