[(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate

C21H28O4 — CID 165351097

IUPAC[(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate
SMILESCOCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC=O)CC[C@@H]12
InChIInChI=1S/C21H28O4/c1-21-10-9-17-16-6-4-15(25-13-23-2)11-14(16)3-5-18(17)19(21)7-8-20(21)24-12-22/h4,6,11-12,17-20H,3,5,7-10,13H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyYTUDGTURAWMTRF-MJCUULBUSA-N
MW344.45 g/mol
LogP4.07
Rot. Bonds5

About [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate

[(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate (PubChem CID 165351097) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate
PubChem CID165351097
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate
SMILESCOCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC=O)CC[C@@H]12
InChIInChI=1S/C21H28O4/c1-21-10-9-17-16-6-4-15(25-13-23-2)11-14(16)3-5-18(17)19(21)7-8-20(21)24-12-22/h4,6,11-12,17-20H,3,5,7-10,13H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1
InChIKeyYTUDGTURAWMTRF-MJCUULBUSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate with MolForge

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Related Compounds

(8R,9S,13S,14S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 102513792
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 131700391
(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane
CID 66795793
(8R,9S,13S,14S,17S)-3,17-bis(ethoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 171379467
(8R,9S,13S,14R,17R)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 124800609
(8R,9S,13S,14R,17S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 124523928
(8R,9S,13S,14S,16R,17R)-16-bromo-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 69232931
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 131700393
[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
CID 11197352
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate?
The IUPAC name of [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate (CID 165351097) is [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate is COCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate?
The InChIKey is YTUDGTURAWMTRF-MJCUULBUSA-N. The full InChI is InChI=1S/C21H28O4/c1-21-10-9-17-16-6-4-15(25-13-23-2)11-14(16)3-5-18(17)19(21)7-8-20(21)24-12-22/h4,6,11-12,17-20H,3,5,7-10,13H2,1-2H3/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate?
[(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate has a molecular weight of 344.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] formate is sourced from PubChem (CID 165351097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).