[(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate

C30H46O4 — CID 125034323

IUPAC[(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@](O)(CC=C3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@]342)C1
InChIInChI=1S/C30H46O4/c1-18(2)19(3)8-9-20(4)23-10-11-24-25-13-15-29(32)16-22(33-21(5)31)12-14-28(29,7)30(25)26(34-30)17-27(23,24)6/h8-9,13,18-20,22-24,26,32H,10-12,14-17H2,1-7H3/b9-8+/t19-,20+,22+,23-,24+,26+,27-,28-,29+,30+/m0/s1
InChIKeyISNIOROLAGBPRX-FQUSLITJSA-N
MW470.69 g/mol
LogP6.23
Rot. Bonds5

About [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate

[(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate (PubChem CID 125034323) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate
PubChem CID125034323
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name[(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@](O)(CC=C3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@]342)C1
InChIInChI=1S/C30H46O4/c1-18(2)19(3)8-9-20(4)23-10-11-24-25-13-15-29(32)16-22(33-21(5)31)12-14-28(29,7)30(25)26(34-30)17-27(23,24)6/h8-9,13,18-20,22-24,26,32H,10-12,14-17H2,1-7H3/b9-8+/t19-,20+,22+,23-,24+,26+,27-,28-,29+,30+/m0/s1
InChIKeyISNIOROLAGBPRX-FQUSLITJSA-N
XLogP6.23
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate with MolForge

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Related Compounds

[(1R,2R,5R,7R,11R,14S,15R,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate
CID 125030750
[(3R,5R,9S,10R,11S,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031882
[(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044499
[(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125036116
[(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032223
[(3R,5R,10R,13S,14S,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029472
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528
[17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169180102
[(3R,5R,9R,10R,13S,14R,17S)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125032424
[(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate
CID 125029482
[(1S,2S,5S,6R,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate
CID 125029481
[(3R,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031680

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate?
The IUPAC name of [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate (CID 125034323) is [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate?
The canonical SMILES for [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@](O)(CC=C3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@]342)C1.
What is the InChIKey of [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate?
The InChIKey is ISNIOROLAGBPRX-FQUSLITJSA-N. The full InChI is InChI=1S/C30H46O4/c1-18(2)19(3)8-9-20(4)23-10-11-24-25-13-15-29(32)16-22(33-21(5)31)12-14-28(29,7)30(25)26(34-30)17-27(23,24)6/h8-9,13,18-20,22-24,26,32H,10-12,14-17H2,1-7H3/b9-8+/t19-,20+,22+,23-,24+,26+,27-,28-,29+,30+/m0/s1.
What are the key properties of [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate?
[(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate has a molecular weight of 470.69 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,7R,11S,14S,15S,17R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate is sourced from PubChem (CID 125034323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).