[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate

C30H48O4 — CID 99600732

IUPAC[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@]3(CC[C@@]4(O3)[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H]3O[C@@]324)C1
InChIInChI=1S/C30H48O4/c1-18(2)19(3)8-9-20(4)23-10-11-24-26(23,6)17-25-30(33-25)27(7)13-12-22(32-21(5)31)16-28(27)14-15-29(24,30)34-28/h18-20,22-25H,8-17H2,1-7H3/t19-,20+,22-,23+,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChIKeyMAEFYARHNICCEE-VOCOFDODSA-N
MW472.71 g/mol
LogP6.69
Rot. Bonds6

About [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate

[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate (PubChem CID 99600732) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate
PubChem CID99600732
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@]3(CC[C@@]4(O3)[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H]3O[C@@]324)C1
InChIInChI=1S/C30H48O4/c1-18(2)19(3)8-9-20(4)23-10-11-24-26(23,6)17-25-30(33-25)27(7)13-12-22(32-21(5)31)16-28(27)14-15-29(24,30)34-28/h18-20,22-25H,8-17H2,1-7H3/t19-,20+,22-,23+,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChIKeyMAEFYARHNICCEE-VOCOFDODSA-N
XLogP6.69
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,5S,6R,9S,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 125031332
[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 125029804
[(1S,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 45044819
[(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 125030407
[(5S,9R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,9,11-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,6,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044545
[(3S,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15814174
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 125035378
[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031547
[(3R,5S,8R,9R,10S,11R,13S,14R,17S)-11-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035903
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
[(1R,3S,4R,6S,8S,11R,12R,15R,16R,19R)-11,15-dimethyl-16-[(2R)-6-methylheptan-2-yl]-2,5-dioxahexacyclo[10.7.0.01,3.04,6.06,11.015,19]nonadecan-8-yl] acetate
CID 102469208

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate?
The IUPAC name of [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate (CID 99600732) is [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate?
The canonical SMILES for [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@]3(CC[C@@]4(O3)[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H]3O[C@@]324)C1.
What is the InChIKey of [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate?
The InChIKey is MAEFYARHNICCEE-VOCOFDODSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(2)19(3)8-9-20(4)23-10-11-24-26(23,6)17-25-30(33-25)27(7)13-12-22(32-21(5)31)16-28(27)14-15-29(24,30)34-28/h18-20,22-25H,8-17H2,1-7H3/t19-,20+,22-,23+,24+,25-,26+,27-,28+,29+,30-/m0/s1.
What are the key properties of [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate?
[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate has a molecular weight of 472.71 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate is sourced from PubChem (CID 99600732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).