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

C30H46O5 — CID 102230587

IUPACmethyl 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
SMILESCOC(=O)CCC(C)[C@H]1CC[C@@]2(C)C(=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C3
InChIInChI=1S/C30H46O5/c1-18(9-10-25(32)34-8)21-11-16-30(7)26(33)20-17-23-27(3,4)24(35-19(2)31)13-14-28(23,5)22(20)12-15-29(21,30)6/h18,21,23-24H,9-17H2,1-8H3/t18?,21-,23+,24+,28-,29-,30+/m1/s1
InChIKeyLQZQXSNOLMWHIP-SPLKGPMYSA-N
MW486.69 g/mol
LogP6.44
Rot. Bonds5

About 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

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 (PubChem CID 102230587) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID102230587
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Namemethyl 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
SMILESCOC(=O)CCC(C)[C@H]1CC[C@@]2(C)C(=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C3
InChIInChI=1S/C30H46O5/c1-18(9-10-25(32)34-8)21-11-16-30(7)26(33)20-17-23-27(3,4)24(35-19(2)31)13-14-28(23,5)22(20)12-15-29(21,30)6/h18,21,23-24H,9-17H2,1-8H3/t18?,21-,23+,24+,28-,29-,30+/m1/s1
InChIKeyLQZQXSNOLMWHIP-SPLKGPMYSA-N
XLogP6.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
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
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341
[17-(5,6-dimethylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 523631
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
[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169088728
[(3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-acetyloxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163050173
[(3S,5R,10S,13R,14R)-17-(5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 72549109
[(3S,5S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51669122
[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169088790
(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442
[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10950014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCC(C)[C@H]1CC[C@@]2(C)C(=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C3.
What is the InChIKey of 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?
The InChIKey is LQZQXSNOLMWHIP-SPLKGPMYSA-N. The full InChI is InChI=1S/C30H46O5/c1-18(9-10-25(32)34-8)21-11-16-30(7)26(33)20-17-23-27(3,4)24(35-19(2)31)13-14-28(23,5)22(20)12-15-29(21,30)6/h18,21,23-24H,9-17H2,1-8H3/t18?,21-,23+,24+,28-,29-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 486.69 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102230587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).