methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate

C30H46O7 — CID 71663585

IUPACmethyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@]23CO[C@@]4(C[C@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@@]4(O)CC[C@]12C)C3=O
InChIInChI=1S/C30H46O7/c1-18(8-9-23(32)35-7)20-10-13-28-17-36-29(24(28)33)16-21-25(3,4)22(37-19(2)31)11-12-27(21,6)30(29,34)15-14-26(20,28)5/h18,20-22,34H,8-17H2,1-7H3/t18-,20-,21+,22+,26-,27+,28-,29+,30+/m1/s1
InChIKeyZLLXGXJYLSVBMG-URFXMEMTSA-N
MW518.69 g/mol
LogP4.62
Rot. Bonds5

About methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate

methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate (PubChem CID 71663585) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate
PubChem CID71663585
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Namemethyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@]23CO[C@@]4(C[C@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@@]4(O)CC[C@]12C)C3=O
InChIInChI=1S/C30H46O7/c1-18(8-9-23(32)35-7)20-10-13-28-17-36-29(24(28)33)16-21-25(3,4)22(37-19(2)31)11-12-27(21,6)30(29,34)15-14-26(20,28)5/h18,20-22,34H,8-17H2,1-7H3/t18-,20-,21+,22+,26-,27+,28-,29+,30+/m1/s1
InChIKeyZLLXGXJYLSVBMG-URFXMEMTSA-N
XLogP4.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate 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

methyl (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14506437
methyl 4-[(3R,6R,7R,11S,14S,16R)-14-acetyloxy-3,7,11,15,15-pentamethyl-2-oxo-6-tetracyclo[8.7.0.03,7.011,16]heptadec-1(10)-enyl]pentanoate
CID 102230587
methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 102166889
methyl (5R)-5-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089619
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
[(1S,3S,6S,12R,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
CID 91750702
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
(4S)-4-[(3R,5S,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125124866
4-[(10S,13R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42648513
[(1R,3R,8R,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22296960

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate (CID 71663585) is methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@]23CO[C@@]4(C[C@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@@]4(O)CC[C@]12C)C3=O.
What is the InChIKey of methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate?
The InChIKey is ZLLXGXJYLSVBMG-URFXMEMTSA-N. The full InChI is InChI=1S/C30H46O7/c1-18(8-9-23(32)35-7)20-10-13-28-17-36-29(24(28)33)16-21-25(3,4)22(37-19(2)31)11-12-27(21,6)30(29,34)15-14-26(20,28)5/h18,20-22,34H,8-17H2,1-7H3/t18-,20-,21+,22+,26-,27+,28-,29+,30+/m1/s1.
What are the key properties of methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate?
methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate has a molecular weight of 518.69 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(1R,3S,5S,8S,9S,12R,13R,16R)-5-acetyloxy-9-hydroxy-4,4,8,12-tetramethyl-19-oxo-18-oxapentacyclo[14.2.1.01,9.03,8.012,16]nonadecan-13-yl]pentanoate is sourced from PubChem (CID 71663585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).