(1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

C28H40O7 — CID 102061064

IUPAC(1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
SMILESCC1C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C[C@@H]1C
InChIInChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3/t14-,15?,16-,17-,19+,20-,21-,22-,24+,25-,26+,27+,28-/m0/s1
InChIKeySPZVPSAUINZULS-UPWQXPNCSA-N
MW488.62 g/mol
LogP2.55
Rot. Bonds2

About (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

(1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one (PubChem CID 102061064) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one.

Molecular Properties

Compound Name(1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
PubChem CID102061064
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name(1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
SMILESCC1C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C[C@@H]1C
InChIInChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3/t14-,15?,16-,17-,19+,20-,21-,22-,24+,25-,26+,27+,28-/m0/s1
InChIKeySPZVPSAUINZULS-UPWQXPNCSA-N
XLogP2.55
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one with MolForge

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Related Compounds

(1S,2S,4S,5R,10R,11S,14R,18R)-15-[(1R)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163183944
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 53361001
(1R,2R,4R,5S,10S,11R,14R,15R,18R)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 154831718
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 11294368
(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 102330662
(5R,10R,14R)-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 146159231
(1S,2S,4S,5S,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-[(2S,3R)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163042407
[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 163047876
(2R)-2-[(1R)-1-[(1S,2S,4S,5R,9S,10S,11S,14S,15S,18S)-5,9-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-15-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 56594138
(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-9,11,12,15,16,17-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162860543
[(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 11844624
(2R,7S,9R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 89409052

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?
The IUPAC name of (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one (CID 102061064) is (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one.
What is the SMILES notation for (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?
The canonical SMILES for (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one is CC1C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C[C@@H]1C.
What is the InChIKey of (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?
The InChIKey is SPZVPSAUINZULS-UPWQXPNCSA-N. The full InChI is InChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3/t14-,15?,16-,17-,19+,20-,21-,22-,24+,25-,26+,27+,28-/m0/s1.
What are the key properties of (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one?
(1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one has a molecular weight of 488.62 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,10R,11S,14R,15S,18R)-15-[(1R)-1-[(2R,4S)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one is sourced from PubChem (CID 102061064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).