(1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

C35H56O7 — CID 124902069

IUPAC(1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILESCC[C@@]1(C)O[C@H](CCC(C)(C)O)[C@@](C)([C@@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@H]6O[C@](C)(CC)O[C@H]6C[C@]5(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C35H56O7/c1-10-32(7)39-25-19-23-24(36)18-22-21(30(23,5)20-26(25)40-32)12-16-31(6)27(13-17-35(22,31)38)34(9)28(14-15-29(3,4)37)41-33(8,11-2)42-34/h18,21,23,25-28,37-38H,10-17,19-20H2,1-9H3/t21-,23+,25-,26+,27-,28-,30-,31-,32+,33+,34-,35-/m1/s1
InChIKeyFESPYCKPOIXEIG-VTGCUPIASA-N
MW588.83 g/mol
LogP6.23
Rot. Bonds6

About (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

(1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (PubChem CID 124902069) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.

Molecular Properties

Compound Name(1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
PubChem CID124902069
Molecular FormulaC35H56O7
Molecular Weight588.83 g/mol
Exact Mass588.40
IUPAC Name(1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILESCC[C@@]1(C)O[C@H](CCC(C)(C)O)[C@@](C)([C@@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@H]6O[C@](C)(CC)O[C@H]6C[C@]5(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C35H56O7/c1-10-32(7)39-25-19-23-24(36)18-22-21(30(23,5)20-26(25)40-32)12-16-31(6)27(13-17-35(22,31)38)34(9)28(14-15-29(3,4)37)41-33(8,11-2)42-34/h18,21,23,25-28,37-38H,10-17,19-20H2,1-9H3/t21-,23+,25-,26+,27-,28-,30-,31-,32+,33+,34-,35-/m1/s1
InChIKeyFESPYCKPOIXEIG-VTGCUPIASA-N
XLogP6.23
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one with MolForge

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Related Compounds

(1S,2R,10R,14S,17R,18R)-14-hydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 129316941
(2S,3R,5S,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(4R,5S)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162991695
(3S,10R,13R,14S,17S)-3,14-dihydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11973560
(2S,3R,14S)-2,3-dihydroxy-14-methoxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 160888598
17-[5-(3,4-dihydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162860319
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 53349386
(1R,2R,4S,8R,10R,14R,17S,18R)-14,17-dihydroxy-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 101288273
(5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 154790974
(5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 132587113
(1R,2R,4S,8R,10R,17S,18R)-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-12,14-dien-11-one
CID 15922524
[6-hydroxy-6-methyl-2-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl] dihydrogen phosphate
CID 53462301
(2S,3R,14S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-phenylmethoxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(4S,8R,14S)-14-hydroxy-2,6,6,18-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 157189235

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The IUPAC name of (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (CID 124902069) is (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.
What is the SMILES notation for (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The canonical SMILES for (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is CC[C@@]1(C)O[C@H](CCC(C)(C)O)[C@@](C)([C@@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@H]6O[C@](C)(CC)O[C@H]6C[C@]5(C)[C@@H]4CC[C@]23C)O1.
What is the InChIKey of (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The InChIKey is FESPYCKPOIXEIG-VTGCUPIASA-N. The full InChI is InChI=1S/C35H56O7/c1-10-32(7)39-25-19-23-24(36)18-22-21(30(23,5)20-26(25)40-32)12-16-31(6)27(13-17-35(22,31)38)34(9)28(14-15-29(3,4)37)41-33(8,11-2)42-34/h18,21,23,25-28,37-38H,10-17,19-20H2,1-9H3/t21-,23+,25-,26+,27-,28-,30-,31-,32+,33+,34-,35-/m1/s1.
What are the key properties of (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
(1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one has a molecular weight of 588.83 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,8R,10R,14S,17R,18R)-6-ethyl-17-[(2S,4R,5R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is sourced from PubChem (CID 124902069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).