(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene

C29H40O2 — CID 130376997

IUPAC(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene
SMILESC[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(c5ccccc5)=CC[C@H]4C3[C@H]3OC(C)(C)O[C@@H]3[C@H]2C1
InChIInChI=1S/C29H40O2/c1-18-13-15-29(5)22-14-16-28(4)20(19-9-7-6-8-10-19)11-12-21(28)24(22)26-25(23(29)17-18)30-27(2,3)31-26/h6-11,18,21-26H,12-17H2,1-5H3/t18-,21-,22?,23+,24?,25+,26+,28+,29+/m0/s1
InChIKeyGQNQAIOPCOCXAY-KPYNSTMSSA-N
MW420.64 g/mol
LogP7.10
Rot. Bonds1

About (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene

(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene (PubChem CID 130376997) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene.

Molecular Properties

Compound Name(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene
PubChem CID130376997
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene
SMILESC[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(c5ccccc5)=CC[C@H]4C3[C@H]3OC(C)(C)O[C@@H]3[C@H]2C1
InChIInChI=1S/C29H40O2/c1-18-13-15-29(5)22-14-16-28(4)20(19-9-7-6-8-10-19)11-12-21(28)24(22)26-25(23(29)17-18)30-27(2,3)31-26/h6-11,18,21-26H,12-17H2,1-5H3/t18-,21-,22?,23+,24?,25+,26+,28+,29+/m0/s1
InChIKeyGQNQAIOPCOCXAY-KPYNSTMSSA-N
XLogP7.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene with MolForge

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Related Compounds

(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
(3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 118696638
(1S,2R,6R,7S,9S,12R,13S,16S,17R,20S)-4,4,9,12,16-pentamethyl-17-prop-1-en-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane
CID 160533939
1-[(1R,2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-yl]ethanone
CID 160533938
(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 118691087
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene
CID 145443059
3-[(3S,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 122644566
3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexan-1-ol
CID 123673616
(3R,5S,10S,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 70958146
(1R,2R,5'R,6R,7S,9S,12R,13S,16S,17R,18S,19R,21S,23S)-4,4,5',12,16,18-hexamethylspiro[3,5,20-trioxahexacyclo[11.10.0.02,6.07,12.016,23.017,21]tricosane-19,2'-oxane]-9-ol
CID 162392852
lithium;oxolane;(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one;bis((2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,9,12,16-pentamethyl-17-pyridin-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol);2H-pyridin-2-ide;(2R,6R,7S,9S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-17-pyridin-2-yl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosane-9,17-diol;(3S,5S,6R,7R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-17-pyridin-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7,17-triol
CID 161033154
(5S,6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
CID 139562016

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene?
The IUPAC name of (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene (CID 130376997) is (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene.
What is the SMILES notation for (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene?
The canonical SMILES for (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene is C[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(c5ccccc5)=CC[C@H]4C3[C@H]3OC(C)(C)O[C@@H]3[C@H]2C1.
What is the InChIKey of (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene?
The InChIKey is GQNQAIOPCOCXAY-KPYNSTMSSA-N. The full InChI is InChI=1S/C29H40O2/c1-18-13-15-29(5)22-14-16-28(4)20(19-9-7-6-8-10-19)11-12-21(28)24(22)26-25(23(29)17-18)30-27(2,3)31-26/h6-11,18,21-26H,12-17H2,1-5H3/t18-,21-,22?,23+,24?,25+,26+,28+,29+/m0/s1.
What are the key properties of (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene?
(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene has a molecular weight of 420.64 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene is sourced from PubChem (CID 130376997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).