(3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine

C33H67NO4Si4 — CID 91751630

IUPAC(3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine
SMILESC[C@]12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(=NO[Si](C)(C)C)C[C@@]2(C)C1CC[C@@H]2[C@H](CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C33H67NO4Si4/c1-32-20-19-25(36-40(6,7)8)21-24(32)15-16-26-27-17-18-28(30(37-41(9,10)11)23-35-39(3,4)5)33(27,2)22-29(31(26)32)34-38-42(12,13)14/h24-28,30-31H,15-23H2,1-14H3/t24?,25-,26?,27?,28-,30+,31?,32+,33+/m1/s1
InChIKeyLSXMLVWRZGKOSX-RXCQKEJJSA-N
MW654.25 g/mol
LogP9.75
Rot. Bonds10

About (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine

(3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine (PubChem CID 91751630) has the molecular formula C33H67NO4Si4 and a molecular weight of 654.25 g/mol. Its IUPAC name is (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine.

Molecular Properties

Compound Name(3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine
PubChem CID91751630
Molecular FormulaC33H67NO4Si4
Molecular Weight654.25 g/mol
Exact Mass653.41
IUPAC Name(3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine
SMILESC[C@]12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(=NO[Si](C)(C)C)C[C@@]2(C)C1CC[C@@H]2[C@H](CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C33H67NO4Si4/c1-32-20-19-25(36-40(6,7)8)21-24(32)15-16-26-27-17-18-28(30(37-41(9,10)11)23-35-39(3,4)5)33(27,2)22-29(31(26)32)34-38-42(12,13)14/h24-28,30-31H,15-23H2,1-14H3/t24?,25-,26?,27?,28-,30+,31?,32+,33+/m1/s1
InChIKeyLSXMLVWRZGKOSX-RXCQKEJJSA-N
XLogP9.75
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.25
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine with MolForge

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Related Compounds

[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl]oxy-trimethylsilane
CID 22211923
(3R,5R,10S,13S)-N-methoxy-17-[N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine
CID 91753962
[(3R,5S)-10,13-dimethyl-17-[(1S)-1-trimethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 6430190
[(3S,5S,10S,13S,17S)-10,13-dimethyl-17-[(1S)-1-trimethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91749002
[(10R,13S,17S)-17-[1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91749403
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91739846
[17-[1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 552446
[(3R,5S,8R,9S,10S,13S,14S,17R)-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]oxy-trimethylsilane
CID 14454634
[(8R,9S,10S,13S,14S)-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]oxy-trimethylsilane
CID 22211578
[(3R,5S,8R,9S,10S,13S,14S,17S)-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]oxy-trimethylsilane
CID 14454630
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 11070582
[(3R,5R,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91750607

Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine?
The IUPAC name of (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine (CID 91751630) is (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine.
What is the SMILES notation for (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine?
The canonical SMILES for (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine is C[C@]12CC[C@@H](O[Si](C)(C)C)CC1CCC1C2C(=NO[Si](C)(C)C)C[C@@]2(C)C1CC[C@@H]2[C@H](CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine?
The InChIKey is LSXMLVWRZGKOSX-RXCQKEJJSA-N. The full InChI is InChI=1S/C33H67NO4Si4/c1-32-20-19-25(36-40(6,7)8)21-24(32)15-16-26-27-17-18-28(30(37-41(9,10)11)23-35-39(3,4)5)33(27,2)22-29(31(26)32)34-38-42(12,13)14/h24-28,30-31H,15-23H2,1-14H3/t24?,25-,26?,27?,28-,30+,31?,32+,33+/m1/s1.
What are the key properties of (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine?
(3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine has a molecular weight of 654.25 g/mol, XLogP of 9.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,17S)-17-[(1R)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-N,3-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine is sourced from PubChem (CID 91751630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).