1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one

C50H62O13 — CID 70571627

IUPAC1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one
SMILESCCOC(OCC(O)C(=O)[C@@]1(O)[C@H](C)CC2c3ccc4cc(O)ccc4c3CC[C@@]21C)OC(OCC)OCC(O)C(=O)[C@@]1(O)[C@H](C)CC2c3ccc4cc(O)ccc4c3CC[C@@]21C
InChIInChI=1S/C50H62O13/c1-7-59-45(61-25-41(53)43(55)49(57)27(3)21-39-37-13-9-29-23-31(51)11-15-33(29)35(37)17-19-47(39,49)5)63-46(60-8-2)62-26-42(54)44(56)50(58)28(4)22-40-38-14-10-30-24-32(52)12-16-34(30)36(38)18-20-48(40,50)6/h9-16,23-24,27-28,39-42,45-46,51-54,57-58H,7-8,17-22,25-26H2,1-6H3/t27-,28-,39?,40?,41?,42?,45?,46?,47+,48+,49+,50+/m1/s1
InChIKeyBQUIEQXUNJXCPZ-MHLXHMAVSA-N
MW871.03 g/mol
LogP6.27
Rot. Bonds16

About 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one

1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one (PubChem CID 70571627) has the molecular formula C50H62O13 and a molecular weight of 871.03 g/mol. Its IUPAC name is 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one
PubChem CID70571627
Molecular FormulaC50H62O13
Molecular Weight871.03 g/mol
Exact Mass870.42
IUPAC Name1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one
SMILESCCOC(OCC(O)C(=O)[C@@]1(O)[C@H](C)CC2c3ccc4cc(O)ccc4c3CC[C@@]21C)OC(OCC)OCC(O)C(=O)[C@@]1(O)[C@H](C)CC2c3ccc4cc(O)ccc4c3CC[C@@]21C
InChIInChI=1S/C50H62O13/c1-7-59-45(61-25-41(53)43(55)49(57)27(3)21-39-37-13-9-29-23-31(51)11-15-33(29)35(37)17-19-47(39,49)5)63-46(60-8-2)62-26-42(54)44(56)50(58)28(4)22-40-38-14-10-30-24-32(52)12-16-34(30)36(38)18-20-48(40,50)6/h9-16,23-24,27-28,39-42,45-46,51-54,57-58H,7-8,17-22,25-26H2,1-6H3/t27-,28-,39?,40?,41?,42?,45?,46?,47+,48+,49+,50+/m1/s1
InChIKeyBQUIEQXUNJXCPZ-MHLXHMAVSA-N
XLogP6.27
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500871.03
LogP ≤ 56.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one?
The IUPAC name of 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one (CID 70571627) is 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one is CCOC(OCC(O)C(=O)[C@@]1(O)[C@H](C)CC2c3ccc4cc(O)ccc4c3CC[C@@]21C)OC(OCC)OCC(O)C(=O)[C@@]1(O)[C@H](C)CC2c3ccc4cc(O)ccc4c3CC[C@@]21C.
What is the InChIKey of 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one?
The InChIKey is BQUIEQXUNJXCPZ-MHLXHMAVSA-N. The full InChI is InChI=1S/C50H62O13/c1-7-59-45(61-25-41(53)43(55)49(57)27(3)21-39-37-13-9-29-23-31(51)11-15-33(29)35(37)17-19-47(39,49)5)63-46(60-8-2)62-26-42(54)44(56)50(58)28(4)22-40-38-14-10-30-24-32(52)12-16-34(30)36(38)18-20-48(40,50)6/h9-16,23-24,27-28,39-42,45-46,51-54,57-58H,7-8,17-22,25-26H2,1-6H3/t27-,28-,39?,40?,41?,42?,45?,46?,47+,48+,49+,50+/m1/s1.
What are the key properties of 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one?
1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one has a molecular weight of 871.03 g/mol, XLogP of 6.27, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-3-[[[3-[(13S,16R,17R)-3,17-dihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-3-oxopropoxy]-ethoxymethoxy]-ethoxymethoxy]-2-hydroxypropan-1-one is sourced from PubChem (CID 70571627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).