[3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane

C54H70OP2S2 — CID 137384281

IUPAC[3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OCCC(P(=S)(c5ccccc5)c5ccccc5)P(=S)(c5ccccc5)c5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C54H70OP2S2/c1-40(2)19-18-20-41(3)49-31-32-50-48-30-29-42-39-43(33-36-53(42,4)51(48)34-37-54(49,50)5)55-38-35-52(56(58,44-21-10-6-11-22-44)45-23-12-7-13-24-45)57(59,46-25-14-8-15-26-46)47-27-16-9-17-28-47/h6-17,21-29,40-41,43,48-52H,18-20,30-39H2,1-5H3/t41-,43-,48-,49+,50-,51-,53-,54+/m1/s1
InChIKeyPLQOXBQGDAJJED-FYIQFSCESA-N
MW861.24 g/mol
LogP13.39
Rot. Bonds15

About [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane

[3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 137384281) has the molecular formula C54H70OP2S2 and a molecular weight of 861.24 g/mol. Its IUPAC name is [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane
PubChem CID137384281
Molecular FormulaC54H70OP2S2
Molecular Weight861.24 g/mol
Exact Mass860.43
IUPAC Name[3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OCCC(P(=S)(c5ccccc5)c5ccccc5)P(=S)(c5ccccc5)c5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C54H70OP2S2/c1-40(2)19-18-20-41(3)49-31-32-50-48-30-29-42-39-43(33-36-53(42,4)51(48)34-37-54(49,50)5)55-38-35-52(56(58,44-21-10-6-11-22-44)45-23-12-7-13-24-45)57(59,46-25-14-8-15-26-46)47-27-16-9-17-28-47/h6-17,21-29,40-41,43,48-52H,18-20,30-39H2,1-5H3/t41-,43-,48-,49+,50-,51-,53-,54+/m1/s1
InChIKeyPLQOXBQGDAJJED-FYIQFSCESA-N
XLogP13.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.24
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane with MolForge

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Related Compounds

CID 159951518
CID 159951518
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphanylpropyl]-diphenylphosphane
CID 121360536
[3-[[(3S,8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphanylpropyl]-diphenylphosphane
CID 166876616
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 99574416
2-[[(3S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 148672356
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99573198
CID 123650705
CID 123650705
2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine
CID 123838095
(8S,9S,10R,13R,14S,17R)-3-(2-bromoethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 68863593
8-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octane-1-thiol
CID 129026960

Frequently Asked Questions

What is the IUPAC name of [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane (CID 137384281) is [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OCCC(P(=S)(c5ccccc5)c5ccccc5)P(=S)(c5ccccc5)c5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane?
The InChIKey is PLQOXBQGDAJJED-FYIQFSCESA-N. The full InChI is InChI=1S/C54H70OP2S2/c1-40(2)19-18-20-41(3)49-31-32-50-48-30-29-42-39-43(33-36-53(42,4)51(48)34-37-54(49,50)5)55-38-35-52(56(58,44-21-10-6-11-22-44)45-23-12-7-13-24-45)57(59,46-25-14-8-15-26-46)47-27-16-9-17-28-47/h6-17,21-29,40-41,43,48-52H,18-20,30-39H2,1-5H3/t41-,43-,48-,49+,50-,51-,53-,54+/m1/s1.
What are the key properties of [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane?
[3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 861.24 g/mol, XLogP of 13.39, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 137384281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).