[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate

C32H50O6 — CID 10626065

IUPAC[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@@]3(O[C@@]4(C(C)(C)O)CC[C@]3(C)O4)C12
InChIInChI=1S/C32H50O6/c1-19(33)36-20-18-22-27(6)12-11-23(34)25(2,3)21(27)10-13-28(22,7)29(8)14-16-31(24(20)29)30(9)15-17-32(37-30,38-31)26(4,5)35/h20-22,24,35H,10-18H2,1-9H3/t20?,21?,22-,24?,27+,28-,29-,30+,31-,32-/m1/s1
InChIKeyZHCMMSAQQHMOOP-HOQNAVEMSA-N
MW530.75 g/mol
LogP5.97
Rot. Bonds2

About [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate

[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate (PubChem CID 10626065) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate.

Molecular Properties

Compound Name[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate
PubChem CID10626065
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@@]3(O[C@@]4(C(C)(C)O)CC[C@]3(C)O4)C12
InChIInChI=1S/C32H50O6/c1-19(33)36-20-18-22-27(6)12-11-23(34)25(2,3)21(27)10-13-28(22,7)29(8)14-16-31(24(20)29)30(9)15-17-32(37-30,38-31)26(4,5)35/h20-22,24,35H,10-18H2,1-9H3/t20?,21?,22-,24?,27+,28-,29-,30+,31-,32-/m1/s1
InChIKeyZHCMMSAQQHMOOP-HOQNAVEMSA-N
XLogP5.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate with MolForge

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Related Compounds

[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate
CID 22216282
[(8R,9R,10S,11R,13S,14S,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 91184313
(1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol
CID 162889913
[(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 42621460
(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162841876
(5R,8R,9R,10R,13R,14R,17S)-12-hydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790186
1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 162989730
3-[[(3S,5R,8R,9R,10R,12R,13R,14R,17R)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
CID 124899920
3-[[(3R,5S,8R,9S,10R,12R,13R,14R,17S)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
CID 162856023
[(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 162896739
[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate
CID 162856174
methyl (4aS,6aR,6aR,6bR,12aR,14aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 90473514

Frequently Asked Questions

What is the IUPAC name of [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate?
The IUPAC name of [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate (CID 10626065) is [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate.
What is the SMILES notation for [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate?
The canonical SMILES for [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate is CC(=O)OC1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@@]3(O[C@@]4(C(C)(C)O)CC[C@]3(C)O4)C12.
What is the InChIKey of [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate?
The InChIKey is ZHCMMSAQQHMOOP-HOQNAVEMSA-N. The full InChI is InChI=1S/C32H50O6/c1-19(33)36-20-18-22-27(6)12-11-23(34)25(2,3)21(27)10-13-28(22,7)29(8)14-16-31(24(20)29)30(9)15-17-32(37-30,38-31)26(4,5)35/h20-22,24,35H,10-18H2,1-9H3/t20?,21?,22-,24?,27+,28-,29-,30+,31-,32-/m1/s1.
What are the key properties of [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate?
[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate has a molecular weight of 530.75 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate is sourced from PubChem (CID 10626065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).