[(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate

C32H42O7 — CID 102450237

IUPAC[(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@@]1(C)C(=O)O[C@@H]2C[C@H]1C[C@H]2[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@H]1O[C@@]12C=CC(=O)OC(C)(C)[C@@H]2CC3
InChIInChI=1S/C32H42O7/c1-17(33)37-31(6)18-15-20(23(16-18)36-27(31)35)22-10-13-30(5)21-7-8-24-28(2,3)38-25(34)11-14-32(24)26(39-32)19(21)9-12-29(22,30)4/h11,14,18,20,22-24,26H,7-10,12-13,15-16H2,1-6H3/t18-,20+,22-,23-,24+,26+,29-,30+,31-,32-/m1/s1
InChIKeyHRSKJUNLGNMWFL-HFZVCBJASA-N
MW538.68 g/mol
LogP5.21
Rot. Bonds2

About [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate

[(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate (PubChem CID 102450237) has the molecular formula C32H42O7 and a molecular weight of 538.68 g/mol. Its IUPAC name is [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
PubChem CID102450237
Molecular FormulaC32H42O7
Molecular Weight538.68 g/mol
Exact Mass538.29
IUPAC Name[(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@@]1(C)C(=O)O[C@@H]2C[C@H]1C[C@H]2[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@H]1O[C@@]12C=CC(=O)OC(C)(C)[C@@H]2CC3
InChIInChI=1S/C32H42O7/c1-17(33)37-31(6)18-15-20(23(16-18)36-27(31)35)22-10-13-30(5)21-7-8-24-28(2,3)38-25(34)11-14-32(24)26(39-32)19(21)9-12-29(22,30)4/h11,14,18,20,22-24,26H,7-10,12-13,15-16H2,1-6H3/t18-,20+,22-,23-,24+,26+,29-,30+,31-,32-/m1/s1
InChIKeyHRSKJUNLGNMWFL-HFZVCBJASA-N
XLogP5.21
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate with MolForge

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Related Compounds

[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 71551701
[(1S,4R,5R,7S)-4-methyl-3-oxo-7-[(1S,3S,9R,13S,16R,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-16-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 76764670
(1S,3S,9R,12S,13S,16R,17R)-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
CID 52921485
(9R,13R,14S,17R)-14-hydroxy-16-[(1R,4R,5R,7S)-4-hydroxy-4-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 146682376
[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate
CID 163023603
16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 162814315
[(1S,2R,4S,7R,8S,11S,12R,18R,20S)-7-[(2R)-2-acetyloxy-5-oxo-2H-furan-3-yl]-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
CID 162954921
[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
[10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163108243
[(1R,2S,4R,6S,7R,10S,11S,16R)-7,11-dimethyl-6-[(1S,6S)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate
CID 101244896
[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-[(1R,6R)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate
CID 154731852
[2-oxo-2-[(5S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125125013

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate?
The IUPAC name of [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate (CID 102450237) is [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate.
What is the SMILES notation for [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate?
The canonical SMILES for [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate is CC(=O)O[C@@]1(C)C(=O)O[C@@H]2C[C@H]1C[C@H]2[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@H]1O[C@@]12C=CC(=O)OC(C)(C)[C@@H]2CC3.
What is the InChIKey of [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate?
The InChIKey is HRSKJUNLGNMWFL-HFZVCBJASA-N. The full InChI is InChI=1S/C32H42O7/c1-17(33)37-31(6)18-15-20(23(16-18)36-27(31)35)22-10-13-30(5)21-7-8-24-28(2,3)38-25(34)11-14-32(24)26(39-32)19(21)9-12-29(22,30)4/h11,14,18,20,22-24,26H,7-10,12-13,15-16H2,1-6H3/t18-,20+,22-,23-,24+,26+,29-,30+,31-,32-/m1/s1.
What are the key properties of [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate?
[(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate has a molecular weight of 538.68 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,7S)-4-methyl-3-oxo-7-[(2S,4R,10S,14R,17R,18R)-9,9,14,18-tetramethyl-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,18]icosa-1(13),5-dien-17-yl]-2-oxabicyclo[3.2.1]octan-4-yl] acetate is sourced from PubChem (CID 102450237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).