methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate

C51H66O5 — CID 50942214

IUPACmethyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
SMILESC=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)OC)[C@H](C(C)(C)C(=O)OC)CC[C@]43C)[C@@H]12
InChIInChI=1S/C51H66O5/c1-35(2)39-27-30-50(34-56-51(36-19-13-10-14-20-36,37-21-15-11-16-22-37)38-23-17-12-18-24-38)32-31-48(6)40(44(39)50)25-26-42-47(5,33-43(52)54-8)41(28-29-49(42,48)7)46(3,4)45(53)55-9/h10-24,39-42,44H,1,25-34H2,2-9H3/t39-,40+,41-,42+,44+,47-,48+,49+,50+/m0/s1
InChIKeyWNFNOEWYRUOREW-MWDQPZIQSA-N
MW759.08 g/mol
LogP11.60
Rot. Bonds11

About methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate

methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate (PubChem CID 50942214) has the molecular formula C51H66O5 and a molecular weight of 759.08 g/mol. Its IUPAC name is methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
PubChem CID50942214
Molecular FormulaC51H66O5
Molecular Weight759.08 g/mol
Exact Mass758.49
IUPAC Namemethyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
SMILESC=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)OC)[C@H](C(C)(C)C(=O)OC)CC[C@]43C)[C@@H]12
InChIInChI=1S/C51H66O5/c1-35(2)39-27-30-50(34-56-51(36-19-13-10-14-20-36,37-21-15-11-16-22-37)38-23-17-12-18-24-38)32-31-48(6)40(44(39)50)25-26-42-47(5,33-43(52)54-8)41(28-29-49(42,48)7)46(3,4)45(53)55-9/h10-24,39-42,44H,1,25-34H2,2-9H3/t39-,40+,41-,42+,44+,47-,48+,49+,50+/m0/s1
InChIKeyWNFNOEWYRUOREW-MWDQPZIQSA-N
XLogP11.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.08
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate (CID 50942214) is methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate is C=C(C)[C@@H]1CC[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)OC)[C@H](C(C)(C)C(=O)OC)CC[C@]43C)[C@@H]12.
What is the InChIKey of methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate?
The InChIKey is WNFNOEWYRUOREW-MWDQPZIQSA-N. The full InChI is InChI=1S/C51H66O5/c1-35(2)39-27-30-50(34-56-51(36-19-13-10-14-20-36,37-21-15-11-16-22-37)38-23-17-12-18-24-38)32-31-48(6)40(44(39)50)25-26-42-47(5,33-43(52)54-8)41(28-29-49(42,48)7)46(3,4)45(53)55-9/h10-24,39-42,44H,1,25-34H2,2-9H3/t39-,40+,41-,42+,44+,47-,48+,49+,50+/m0/s1.
What are the key properties of methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate?
methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate has a molecular weight of 759.08 g/mol, XLogP of 11.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,5R,8R,9R,10R,13S,14R,15R)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-13-(trityloxymethyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate is sourced from PubChem (CID 50942214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).