[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate

C32H44O6 — CID 163023603

IUPAC[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate
SMILESCC(=O)OC1OC2(C=C(C)C(=O)O2)CC1C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3
InChIInChI=1S/C32H44O6/c1-18-16-32(37-26(18)35)17-20(27(38-32)36-19(2)33)21-10-14-31(7)23-8-9-24-28(3,4)25(34)12-13-29(24,5)22(23)11-15-30(21,31)6/h16,20-21,24,27H,8-15,17H2,1-7H3
InChIKeyBONUUNVHRUYPDW-UHFFFAOYSA-N
MW524.70 g/mol
LogP6.43
Rot. Bonds2

About [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate

[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate (PubChem CID 163023603) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate.

Molecular Properties

Compound Name[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate
PubChem CID163023603
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Name[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate
SMILESCC(=O)OC1OC2(C=C(C)C(=O)O2)CC1C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3
InChIInChI=1S/C32H44O6/c1-18-16-32(37-26(18)35)17-20(27(38-32)36-19(2)33)21-10-14-31(7)23-8-9-24-28(3,4)25(34)12-13-29(24,5)22(23)11-15-30(21,31)6/h16,20-21,24,27H,8-15,17H2,1-7H3
InChIKeyBONUUNVHRUYPDW-UHFFFAOYSA-N
XLogP6.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate with MolForge

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Related Compounds

[2-oxo-2-[(5S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125125013
2-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 139586597
(3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid
CID 163082904
(2R)-6-methyl-2-[(5R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 163194605
(4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one
CID 163098759
[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoate
CID 139584895
17-(3-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162994818
4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 14704503
(E,6S)-2-methyl-7-oxo-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 23928126
(E)-7-hydroxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
CID 56776240
(Z,6S)-2-methyl-6-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 10410903
(Z)-2-methyl-6-[(13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 126738256

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate?
The IUPAC name of [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate (CID 163023603) is [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate.
What is the SMILES notation for [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate?
The canonical SMILES for [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate is CC(=O)OC1OC2(C=C(C)C(=O)O2)CC1C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3.
What is the InChIKey of [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate?
The InChIKey is BONUUNVHRUYPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O6/c1-18-16-32(37-26(18)35)17-20(27(38-32)36-19(2)33)21-10-14-31(7)23-8-9-24-28(3,4)25(34)12-13-29(24,5)22(23)11-15-30(21,31)6/h16,20-21,24,27H,8-15,17H2,1-7H3.
What are the key properties of [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate?
[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate has a molecular weight of 524.70 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate is sourced from PubChem (CID 163023603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).