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

C28H42O6 — CID 57064168

IUPAC[(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCOCOC1CC2=CC=C3[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/C28H42O6/c1-17(26-31-12-13-32-26)22-8-9-23-21-7-6-19-14-20(33-16-30-5)15-25(34-18(2)29)28(19,4)24(21)10-11-27(22,23)3/h6-7,17,20,22-26H,8-16H2,1-5H3/t17?,20?,22-,23+,24+,25?,27-,28+/m1/s1
InChIKeyDIXNUIUWWOEUMJ-OHXPWZHZSA-N
MW474.64 g/mol
LogP5.03
Rot. Bonds6

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

[(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 57064168) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is [(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
PubChem CID57064168
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name[(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCOCOC1CC2=CC=C3[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/C28H42O6/c1-17(26-31-12-13-32-26)22-8-9-23-21-7-6-19-14-20(33-16-30-5)15-25(34-18(2)29)28(19,4)24(21)10-11-27(22,23)3/h6-7,17,20,22-26H,8-16H2,1-5H3/t17?,20?,22-,23+,24+,25?,27-,28+/m1/s1
InChIKeyDIXNUIUWWOEUMJ-OHXPWZHZSA-N
XLogP5.03
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate (CID 57064168) is [(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate is COCOC1CC2=CC=C3[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 [(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is DIXNUIUWWOEUMJ-OHXPWZHZSA-N. The full InChI is InChI=1S/C28H42O6/c1-17(26-31-12-13-32-26)22-8-9-23-21-7-6-19-14-20(33-16-30-5)15-25(34-18(2)29)28(19,4)24(21)10-11-27(22,23)3/h6-7,17,20,22-26H,8-16H2,1-5H3/t17?,20?,22-,23+,24+,25?,27-,28+/m1/s1.
What are the key properties of [(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
[(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 474.64 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R,13R,14R,17R)-17-[1-(1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 57064168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).