[(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate

C23H26O5 — CID 22809878

IUPAC[(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c3c(ccc2c1)[C@@H]1C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC3
InChIInChI=1S/C23H26O5/c1-13-10-20-19-6-4-15-11-16(28-14(2)25)5-7-17(15)18(19)8-9-22(20,3)23(13,27)21(26)12-24/h4-7,11,13,20,24,27H,8-10,12H2,1-3H3/t13-,20+,22+,23+/m1/s1
InChIKeyKNXUCPAXTLALJC-RCQAABFZSA-N
MW382.46 g/mol
LogP3.13
Rot. Bonds3

About [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate

[(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 22809878) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID22809878
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c3c(ccc2c1)[C@@H]1C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC3
InChIInChI=1S/C23H26O5/c1-13-10-20-19-6-4-15-11-16(28-14(2)25)5-7-17(15)18(19)8-9-22(20,3)23(13,27)21(26)12-24/h4-7,11,13,20,24,27H,8-10,12H2,1-3H3/t13-,20+,22+,23+/m1/s1
InChIKeyKNXUCPAXTLALJC-RCQAABFZSA-N
XLogP3.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate (CID 22809878) is [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c3c(ccc2c1)[C@@H]1C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC3.
What is the InChIKey of [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is KNXUCPAXTLALJC-RCQAABFZSA-N. The full InChI is InChI=1S/C23H26O5/c1-13-10-20-19-6-4-15-11-16(28-14(2)25)5-7-17(15)18(19)8-9-22(20,3)23(13,27)21(26)12-24/h4-7,11,13,20,24,27H,8-10,12H2,1-3H3/t13-,20+,22+,23+/m1/s1.
What are the key properties of [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate?
[(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 382.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 22809878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).