(1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one

C31H50O3 — CID 18634624

IUPAC(1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
SMILESCC(C)[C@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O3/c1-17(2)18(3)26-27(34-28(5,6)33-26)19(4)22-9-10-23-21-15-25(32)31-16-20(31)11-14-30(31,8)24(21)12-13-29(22,23)7/h17-24,26-27H,9-16H2,1-8H3/t18-,19-,20-,21-,22+,23-,24-,26-,27-,29+,30+,31-/m0/s1
InChIKeyZAQXAQRFIXUNSL-NSJKGOKSSA-N
MW470.74 g/mol
LogP7.27
Rot. Bonds4

About (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one

(1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one (PubChem CID 18634624) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one.

Molecular Properties

Compound Name(1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
PubChem CID18634624
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
SMILESCC(C)[C@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O3/c1-17(2)18(3)26-27(34-28(5,6)33-26)19(4)22-9-10-23-21-15-25(32)31-16-20(31)11-14-30(31,8)24(21)12-13-29(22,23)7/h17-24,26-27H,9-16H2,1-8H3/t18-,19-,20-,21-,22+,23-,24-,26-,27-,29+,30+,31-/m0/s1
InChIKeyZAQXAQRFIXUNSL-NSJKGOKSSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one with MolForge

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Related Compounds

(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 18634618
methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate
CID 14053285
(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 15252481
(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione
CID 102373382
(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4R)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239301
(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4S)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239302
(1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one
CID 10392808
(3aS,5S,6R,7aR)-6-[(1R,3aS,7aR)-1-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-4-formyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,2,6-trimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 24796030
(1R,2S,5S,6S,9R,12S,13R,16R,18S)-6,7,13-trimethyl-7-azahexacyclo[10.8.0.02,9.05,9.013,18.016,18]icosan-19-one
CID 99576137
(3S,5R,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022384
(3S,5R,10R,13R)-17-[(2R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022331
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15488956

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
The IUPAC name of (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one (CID 18634624) is (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one.
What is the SMILES notation for (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
The canonical SMILES for (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one is CC(C)[C@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
The InChIKey is ZAQXAQRFIXUNSL-NSJKGOKSSA-N. The full InChI is InChI=1S/C31H50O3/c1-17(2)18(3)26-27(34-28(5,6)33-26)19(4)22-9-10-23-21-15-25(32)31-16-20(31)11-14-30(31,8)24(21)12-13-29(22,23)7/h17-24,26-27H,9-16H2,1-8H3/t18-,19-,20-,21-,22+,23-,24-,26-,27-,29+,30+,31-/m0/s1.
What are the key properties of (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one?
(1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one has a molecular weight of 470.74 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one is sourced from PubChem (CID 18634624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).