(6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione

C27H40O6 — CID 70363800

IUPAC(6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione
SMILESCCOC1COCC(=O)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C27H40O6/c1-6-32-23-14-31-13-22(30)27(33-23)16(3)10-20-18-9-15(2)19-11-17(28)7-8-25(19,4)24(18)21(29)12-26(20,27)5/h11,15-16,18,20-21,23-24,29H,6-10,12-14H2,1-5H3/t15-,16-,18-,20-,21-,23?,24+,25-,26-,27-/m0/s1
InChIKeySNHDQQUTZQJHJH-OIMFVEHLSA-N
MW460.61 g/mol
LogP3.70
Rot. Bonds2

About (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione

(6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione (PubChem CID 70363800) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione.

Molecular Properties

Compound Name(6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione
PubChem CID70363800
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione
SMILESCCOC1COCC(=O)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C27H40O6/c1-6-32-23-14-31-13-22(30)27(33-23)16(3)10-20-18-9-15(2)19-11-17(28)7-8-25(19,4)24(18)21(29)12-26(20,27)5/h11,15-16,18,20-21,23-24,29H,6-10,12-14H2,1-5H3/t15-,16-,18-,20-,21-,23?,24+,25-,26-,27-/m0/s1
InChIKeySNHDQQUTZQJHJH-OIMFVEHLSA-N
XLogP3.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70406688
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13,19-pentamethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 90478911
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 15593642
[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70360389
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-11,16,17-trihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88831894
11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
CID 170794373
(6R,8S,9S,10R,11S,13S,14S,17S)-17-(2-fluoroacetyl)-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99574497
(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163800565
(6S,10R,13S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157422152
[2-[(6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568418
(6R,8S,9S,10R,11S,13S,14S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572857
[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70360420

Frequently Asked Questions

What is the IUPAC name of (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione?
The IUPAC name of (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione (CID 70363800) is (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione.
What is the SMILES notation for (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione?
The canonical SMILES for (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione is CCOC1COCC(=O)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.
What is the InChIKey of (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione?
The InChIKey is SNHDQQUTZQJHJH-OIMFVEHLSA-N. The full InChI is InChI=1S/C27H40O6/c1-6-32-23-14-31-13-22(30)27(33-23)16(3)10-20-18-9-15(2)19-11-17(28)7-8-25(19,4)24(18)21(29)12-26(20,27)5/h11,15-16,18,20-21,23-24,29H,6-10,12-14H2,1-5H3/t15-,16-,18-,20-,21-,23?,24+,25-,26-,27-/m0/s1.
What are the key properties of (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione?
(6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione has a molecular weight of 460.61 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6'S,7R,8'S,9'S,10'R,11'S,13'S,14'S,16'S)-2-ethoxy-11'-hydroxy-6',10',13',16'-tetramethylspiro[1,4-dioxepane-7,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',6-dione is sourced from PubChem (CID 70363800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).