4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate

C31H44O10 — CID 170211958

IUPAC4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate
SMILESCC(=O)OCC(COC(C)=O)OC(=O)CCC(=O)OCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H44O10/c1-19(32)37-16-23(17-38-20(2)33)41-29(36)10-9-28(35)40-18-39-27-8-7-25-24-6-5-21-15-22(34)11-13-30(21,3)26(24)12-14-31(25,27)4/h15,23-27H,5-14,16-18H2,1-4H3/t24-,25-,26-,27-,30-,31-/m0/s1
InChIKeyFDYLQBSJMDTPOG-AXOMYGEFSA-N
MW576.68 g/mol
LogP4.22
Rot. Bonds11

About 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate

4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate (PubChem CID 170211958) has the molecular formula C31H44O10 and a molecular weight of 576.68 g/mol. Its IUPAC name is 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate.

Molecular Properties

Compound Name4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate
PubChem CID170211958
Molecular FormulaC31H44O10
Molecular Weight576.68 g/mol
Exact Mass576.29
IUPAC Name4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate
SMILESCC(=O)OCC(COC(C)=O)OC(=O)CCC(=O)OCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H44O10/c1-19(32)37-16-23(17-38-20(2)33)41-29(36)10-9-28(35)40-18-39-27-8-7-25-24-6-5-21-15-22(34)11-13-30(21,3)26(24)12-14-31(25,27)4/h15,23-27H,5-14,16-18H2,1-4H3/t24-,25-,26-,27-,30-,31-/m0/s1
InChIKeyFDYLQBSJMDTPOG-AXOMYGEFSA-N
XLogP4.22
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate
CID 174254345
7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate
CID 162423350
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 67557517
4-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 7076010
4-[[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 11872512
4-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124867314
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 3-methylpentanedioate
CID 162423338
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-methylpropanoate
CID 14299663
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate?
The IUPAC name of 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate (CID 170211958) is 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate.
What is the SMILES notation for 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate?
The canonical SMILES for 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate is CC(=O)OCC(COC(C)=O)OC(=O)CCC(=O)OCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate?
The InChIKey is FDYLQBSJMDTPOG-AXOMYGEFSA-N. The full InChI is InChI=1S/C31H44O10/c1-19(32)37-16-23(17-38-20(2)33)41-29(36)10-9-28(35)40-18-39-27-8-7-25-24-6-5-21-15-22(34)11-13-30(21,3)26(24)12-14-31(25,27)4/h15,23-27H,5-14,16-18H2,1-4H3/t24-,25-,26-,27-,30-,31-/m0/s1.
What are the key properties of 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate?
4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate has a molecular weight of 576.68 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,3-diacetyloxypropan-2-yl) 1-O-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] butanedioate is sourced from PubChem (CID 170211958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).