[15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C31H46O7 — CID 162901243

IUPAC[15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(O)(C4(C)C=CC(=O)O4)CC(OC(C)=O)C23C)C1(C)C
InChIInChI=1S/C31H46O7/c1-18(32)36-23-12-14-27(5)20(26(23,3)4)11-15-28(6)21(27)9-10-22-30(28,8)24(37-19(2)33)17-31(22,35)29(7)16-13-25(34)38-29/h13,16,20-24,35H,9-12,14-15,17H2,1-8H3
InChIKeySFDSZFBIIOBSGC-UHFFFAOYSA-N
MW530.70 g/mol
LogP5.13
Rot. Bonds3

About [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 162901243) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID162901243
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Name[15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(O)(C4(C)C=CC(=O)O4)CC(OC(C)=O)C23C)C1(C)C
InChIInChI=1S/C31H46O7/c1-18(32)36-23-12-14-27(5)20(26(23,3)4)11-15-28(6)21(27)9-10-22-30(28,8)24(37-19(2)33)17-31(22,35)29(7)16-13-25(34)38-29/h13,16,20-24,35H,9-12,14-15,17H2,1-8H3
InChIKeySFDSZFBIIOBSGC-UHFFFAOYSA-N
XLogP5.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
[(5S,8R,9S,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129317146
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70698233
[5-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 76537841
2-[(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl]acetic acid
CID 11283770
[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 15127592
[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-9-oxo-1,2,3,4a,5,6,6a,7,8,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 10696183
[(3S,4aR,6aS,6aR,6bR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 163033864
[(1R,4R,5R,8S,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 51722329
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 58206611
[(3S,4aR,6aR,6aS,6bR,7S,8aR,12aR,14aR,14bR)-7-acetyloxy-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 162949026
[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98657101

Frequently Asked Questions

What is the IUPAC name of [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 162901243) is [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(O)(C4(C)C=CC(=O)O4)CC(OC(C)=O)C23C)C1(C)C.
What is the InChIKey of [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is SFDSZFBIIOBSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O7/c1-18(32)36-23-12-14-27(5)20(26(23,3)4)11-15-28(6)21(27)9-10-22-30(28,8)24(37-19(2)33)17-31(22,35)29(7)16-13-25(34)38-29/h13,16,20-24,35H,9-12,14-15,17H2,1-8H3.
What are the key properties of [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 530.70 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 162901243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).