tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate

C32H50O7 — CID 90287771

IUPACtert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate
SMILESCOCOc1ccc2c(c1)C[C@@H](CCCCOCC(=O)OC(C)(C)C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12
InChIInChI=1S/C32H50O7/c1-31(2,3)39-29(33)19-36-16-8-7-9-22-17-23-18-24(37-20-34-5)10-11-25(23)26-14-15-32(4)27(30(22)26)12-13-28(32)38-21-35-6/h10-11,18,22,26-28,30H,7-9,12-17,19-21H2,1-6H3/t22-,26-,27+,28+,30-,32+/m1/s1
InChIKeyCUUGCPAJWRTBCY-SKWWSWCXSA-N
MW546.75 g/mol
LogP6.27
Rot. Bonds13

About tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate

tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate (PubChem CID 90287771) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate
PubChem CID90287771
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Nametert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate
SMILESCOCOc1ccc2c(c1)C[C@@H](CCCCOCC(=O)OC(C)(C)C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12
InChIInChI=1S/C32H50O7/c1-31(2,3)39-29(33)19-36-16-8-7-9-22-17-23-18-24(37-20-34-5)10-11-25(23)26-14-15-32(4)27(30(22)26)12-13-28(32)38-21-35-6/h10-11,18,22,26-28,30H,7-9,12-17,19-21H2,1-6H3/t22-,26-,27+,28+,30-,32+/m1/s1
InChIKeyCUUGCPAJWRTBCY-SKWWSWCXSA-N
XLogP6.27
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate with MolForge

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Related Compounds

tert-butyl 2-[2-[2-[4-[3-(methoxymethoxy)-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetate
CID 123997854
(7R,8R,9S,13S,14S,17S)-17-methoxy-3-(methoxymethoxy)-13-methyl-7-[4-[2-(2-propoxyethoxy)ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 90287772
(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
5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate
CID 22941788
ethyl 2-[(1R,4R,11S,14S,15S,18S)-7,15-bis(methoxymethoxy)-14-methyl-3-pentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5(10),6,8-trienyl]acetate
CID 137395277
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
CID 158357116
2-[2-[2-[4-[(7R,8R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetic acid
CID 138612080
(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
ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate
CID 142613696
[(7R,8R,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-methoxyethoxymethyl hydrogen phosphate
CID 162460776
[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 123632704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate (CID 90287771) is tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate is COCOc1ccc2c(c1)C[C@@H](CCCCOCC(=O)OC(C)(C)C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCOC)CC[C@@H]12.
What is the InChIKey of tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate?
The InChIKey is CUUGCPAJWRTBCY-SKWWSWCXSA-N. The full InChI is InChI=1S/C32H50O7/c1-31(2,3)39-29(33)19-36-16-8-7-9-22-17-23-18-24(37-20-34-5)10-11-25(23)26-14-15-32(4)27(30(22)26)12-13-28(32)38-21-35-6/h10-11,18,22,26-28,30H,7-9,12-17,19-21H2,1-6H3/t22-,26-,27+,28+,30-,32+/m1/s1.
What are the key properties of tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate?
tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate has a molecular weight of 546.75 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]acetate is sourced from PubChem (CID 90287771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).