[(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate

C30H46O9 — CID 57298847

IUPAC[(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCOCOC1CC2=CC(OC(=O)OC)[C@H]3[C@@H]4CC[C@H](C(C)C5OCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(OC(C)=O)C1
InChIInChI=1S/C30H46O9/c1-17(27-35-11-12-36-27)21-7-8-22-26-23(9-10-29(21,22)3)30(4)19(14-24(26)39-28(32)34-6)13-20(37-16-33-5)15-25(30)38-18(2)31/h14,17,20-27H,7-13,15-16H2,1-6H3/t17?,20?,21-,22+,23+,24?,25?,26+,29-,30+/m1/s1
InChIKeyOYHCIVOOELBITJ-GLKKCABJSA-N
MW550.69 g/mol
LogP4.87
Rot. Bonds7

About [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate

[(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 57298847) has the molecular formula C30H46O9 and a molecular weight of 550.69 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
PubChem CID57298847
Molecular FormulaC30H46O9
Molecular Weight550.69 g/mol
Exact Mass550.31
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCOCOC1CC2=CC(OC(=O)OC)[C@H]3[C@@H]4CC[C@H](C(C)C5OCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(OC(C)=O)C1
InChIInChI=1S/C30H46O9/c1-17(27-35-11-12-36-27)21-7-8-22-26-23(9-10-29(21,22)3)30(4)19(14-24(26)39-28(32)34-6)13-20(37-16-33-5)15-25(30)38-18(2)31/h14,17,20-27H,7-13,15-16H2,1-6H3/t17?,20?,21-,22+,23+,24?,25?,26+,29-,30+/m1/s1
InChIKeyOYHCIVOOELBITJ-GLKKCABJSA-N
XLogP4.87
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate (CID 57298847) is [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate is COCOC1CC2=CC(OC(=O)OC)[C@H]3[C@@H]4CC[C@H](C(C)C5OCCO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)C(OC(C)=O)C1.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is OYHCIVOOELBITJ-GLKKCABJSA-N. The full InChI is InChI=1S/C30H46O9/c1-17(27-35-11-12-36-27)21-7-8-22-26-23(9-10-29(21,22)3)30(4)19(14-24(26)39-28(32)34-6)13-20(37-16-33-5)15-25(30)38-18(2)31/h14,17,20-27H,7-13,15-16H2,1-6H3/t17?,20?,21-,22+,23+,24?,25?,26+,29-,30+/m1/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
[(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 550.69 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-7-methoxycarbonyloxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 57298847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).