trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C29H50O5Si — CID 141497835

IUPACtrimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOCO[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O[Si](C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C29H50O5Si/c1-19(8-11-26(31)34-35(5,6)7)22-9-10-23-27-24(13-15-29(22,23)3)28(2)14-12-21(33-18-32-4)16-20(28)17-25(27)30/h19-24,27H,8-18H2,1-7H3/t19-,20+,21-,22-,23+,24+,27+,28+,29-/m1/s1
InChIKeyGGYCQUKJFIDKHP-VDTQHDNYSA-N
MW506.80 g/mol
LogP6.61
Rot. Bonds8

About trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141497835) has the molecular formula C29H50O5Si and a molecular weight of 506.80 g/mol. Its IUPAC name is trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Nametrimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID141497835
Molecular FormulaC29H50O5Si
Molecular Weight506.80 g/mol
Exact Mass506.34
IUPAC Nametrimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOCO[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O[Si](C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C29H50O5Si/c1-19(8-11-26(31)34-35(5,6)7)22-9-10-23-27-24(13-15-29(22,23)3)28(2)14-12-21(33-18-32-4)16-20(28)17-25(27)30/h19-24,27H,8-18H2,1-7H3/t19-,20+,21-,22-,23+,24+,27+,28+,29-/m1/s1
InChIKeyGGYCQUKJFIDKHP-VDTQHDNYSA-N
XLogP6.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 77271373
methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
phenylmethoxymethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-(phenylmethoxymethoxy)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141423918
methyl (4R)-4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 144967382
methyl (4R)-4-[(3R,5S,10S,13R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59799027
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138656276
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-formyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 86739534
2,2,2-trichloroethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-tri(propan-2-yl)silyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141497862
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-ethoxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 101008785
trimethylsilyl 4-(10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 554497
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-sulfooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126456186
ethyl 4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316556

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 141497835) is trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COCO[C@@H]1CC[C@@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O[Si](C)(C)C)CC[C@@H]32)C1.
What is the InChIKey of trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is GGYCQUKJFIDKHP-VDTQHDNYSA-N. The full InChI is InChI=1S/C29H50O5Si/c1-19(8-11-26(31)34-35(5,6)7)22-9-10-23-27-24(13-15-29(22,23)3)28(2)14-12-21(33-18-32-4)16-20(28)17-25(27)30/h19-24,27H,8-18H2,1-7H3/t19-,20+,21-,22-,23+,24+,27+,28+,29-/m1/s1.
What are the key properties of trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 506.80 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-(methoxymethoxy)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141497835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).