methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate

C30H46O7 — CID 129023313

IUPACmethyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate
SMILESCC[C@H]1C(OC(C)=O)C2C3CC[C@H]([C@H](C)CC(=O)OC)[C@@]3(C)[C@@H]3OC3C2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C30H46O7/c1-8-19-22-14-18(35-16(3)31)11-12-29(22,5)25-24(26(19)36-17(4)32)21-10-9-20(15(2)13-23(33)34-7)30(21,6)28-27(25)37-28/h15,18-22,24-28H,8-14H2,1-7H3/t15-,18-,19-,20-,21?,22+,24?,25?,26?,27?,28-,29+,30-/m1/s1
InChIKeyNGTFXFLOIWWHKU-YXUCUNKCSA-N
MW518.69 g/mol
LogP4.94
Rot. Bonds6

About methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate

methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate (PubChem CID 129023313) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate
PubChem CID129023313
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Namemethyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate
SMILESCC[C@H]1C(OC(C)=O)C2C3CC[C@H]([C@H](C)CC(=O)OC)[C@@]3(C)[C@@H]3OC3C2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C30H46O7/c1-8-19-22-14-18(35-16(3)31)11-12-29(22,5)25-24(26(19)36-17(4)32)21-10-9-20(15(2)13-23(33)34-7)30(21,6)28-27(25)37-28/h15,18-22,24-28H,8-14H2,1-7H3/t15-,18-,19-,20-,21?,22+,24?,25?,26?,27?,28-,29+,30-/m1/s1
InChIKeyNGTFXFLOIWWHKU-YXUCUNKCSA-N
XLogP4.94
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate with MolForge

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Related Compounds

methyl (3R)-3-[(3R,5S,6R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-6-ethyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 126749512
methyl (3R)-3-[(3R,5S,6R,7R,10S,12R,13R,17R)-7-acetyloxy-6-ethyl-12-iodo-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 129013250
methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
CID 45044689
methyl (4S)-4-[(1R,2S,4R,5S,6S,9R,10S,13R,15R,18S)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
CID 125028966
methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-3-acetyloxy-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158325505
[(3R,6R,7R,9S,14S,17R)-7-acetyloxy-17-[(2R)-1-cyanopropan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369706
methyl (3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 101282072
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-7,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 159196400
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-6-ethyl-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 148534177
(3R)-3-[(3R,6R,7R,10S,13R,17R)-3-acetyloxy-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 139317899
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(2R)-7-cyanoheptan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 145089785
methyl 3-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 12918525

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate?
The IUPAC name of methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate (CID 129023313) is methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate?
The canonical SMILES for methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate is CC[C@H]1C(OC(C)=O)C2C3CC[C@H]([C@H](C)CC(=O)OC)[C@@]3(C)[C@@H]3OC3C2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate?
The InChIKey is NGTFXFLOIWWHKU-YXUCUNKCSA-N. The full InChI is InChI=1S/C30H46O7/c1-8-19-22-14-18(35-16(3)31)11-12-29(22,5)25-24(26(19)36-17(4)32)21-10-9-20(15(2)13-23(33)34-7)30(21,6)28-27(25)37-28/h15,18-22,24-28H,8-14H2,1-7H3/t15-,18-,19-,20-,21?,22+,24?,25?,26?,27?,28-,29+,30-/m1/s1.
What are the key properties of methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate?
methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate has a molecular weight of 518.69 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate is sourced from PubChem (CID 129023313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).