[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate

C41H54O14 — CID 11968399

IUPAC[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OCC2C(=O)OC3CC2(C)OCC3C2CCC3C4CC=C5CC=CC(=O)C5(C)C4CCC23C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H54O14/c1-20(42)50-33-34(51-21(2)43)37(55-38(53-23(4)45)35(33)52-22(3)44)48-19-30-36(47)54-31-17-40(30,6)49-18-26(31)28-14-13-27-25-12-11-24-9-8-10-32(46)41(24,7)29(25)15-16-39(27,28)5/h8,10-11,25-31,33-35,37-38H,9,12-19H2,1-7H3/t25?,26?,27?,28?,29?,30?,31?,33-,34-,35+,37-,38+,39?,40?,41?/m1/s1
InChIKeyFDCVKYZRDPKZGJ-KBJRVHNNSA-N
MW770.87 g/mol
LogP4.30
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate

[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate (PubChem CID 11968399) has the molecular formula C41H54O14 and a molecular weight of 770.87 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate
PubChem CID11968399
Molecular FormulaC41H54O14
Molecular Weight770.87 g/mol
Exact Mass770.35
IUPAC Name[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OCC2C(=O)OC3CC2(C)OCC3C2CCC3C4CC=C5CC=CC(=O)C5(C)C4CCC23C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H54O14/c1-20(42)50-33-34(51-21(2)43)37(55-38(53-23(4)45)35(33)52-22(3)44)48-19-30-36(47)54-31-17-40(30,6)49-18-26(31)28-14-13-27-25-12-11-24-9-8-10-32(46)41(24,7)29(25)15-16-39(27,28)5/h8,10-11,25-31,33-35,37-38H,9,12-19H2,1-7H3/t25?,26?,27?,28?,29?,30?,31?,33-,34-,35+,37-,38+,39?,40?,41?/m1/s1
InChIKeyFDCVKYZRDPKZGJ-KBJRVHNNSA-N
XLogP4.30
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.87
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 14428169
(1S,4R,5S,8R)-8-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162984085
(1R,4R,5R,8R)-8-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162984083
(1R,5R,8R)-8-[(3R,10R,13S)-3-methoxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 172883502
[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 162896788
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 11093770
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 70378924
[3-fluoro-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 595853
[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate
CID 11868814
(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one
CID 16681117
(3S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-4-[[(2R,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 163112465

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate (CID 11968399) is [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate is CC(=O)O[C@H]1O[C@@H](OCC2C(=O)OC3CC2(C)OCC3C2CCC3C4CC=C5CC=CC(=O)C5(C)C4CCC23C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate?
The InChIKey is FDCVKYZRDPKZGJ-KBJRVHNNSA-N. The full InChI is InChI=1S/C41H54O14/c1-20(42)50-33-34(51-21(2)43)37(55-38(53-23(4)45)35(33)52-22(3)44)48-19-30-36(47)54-31-17-40(30,6)49-18-26(31)28-14-13-27-25-12-11-24-9-8-10-32(46)41(24,7)29(25)15-16-39(27,28)5/h8,10-11,25-31,33-35,37-38H,9,12-19H2,1-7H3/t25?,26?,27?,28?,29?,30?,31?,33-,34-,35+,37-,38+,39?,40?,41?/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate?
[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate has a molecular weight of 770.87 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate is sourced from PubChem (CID 11968399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).