3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate

C39H47NO6 — CID 118312317

IUPAC3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate
SMILESCC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CCC(O)C2(C)C[C@@H]4c2ccc(C#CCOC(=O)Nc3ccccc3)cc2)OC1
InChIInChI=1S/C39H47NO6/c1-36(2)24-45-39(46-25-36)20-18-32-34-29(17-19-38(32,43)23-39)31-15-16-33(41)37(31,3)22-30(34)27-13-11-26(12-14-27)8-7-21-44-35(42)40-28-9-5-4-6-10-28/h4-6,9-14,29-31,33,41,43H,15-25H2,1-3H3,(H,40,42)/t29?,30-,31?,33?,37?,38-/m1/s1
InChIKeyCBZSIVWRFBFUBO-GKKGADOVSA-N
MW625.81 g/mol
LogP6.94
Rot. Bonds3

About 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate

3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate (PubChem CID 118312317) has the molecular formula C39H47NO6 and a molecular weight of 625.81 g/mol. Its IUPAC name is 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate.

Molecular Properties

Compound Name3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate
PubChem CID118312317
Molecular FormulaC39H47NO6
Molecular Weight625.81 g/mol
Exact Mass625.34
IUPAC Name3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate
SMILESCC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CCC(O)C2(C)C[C@@H]4c2ccc(C#CCOC(=O)Nc3ccccc3)cc2)OC1
InChIInChI=1S/C39H47NO6/c1-36(2)24-45-39(46-25-36)20-18-32-34-29(17-19-38(32,43)23-39)31-15-16-33(41)37(31,3)22-30(34)27-13-11-26(12-14-27)8-7-21-44-35(42)40-28-9-5-4-6-10-28/h4-6,9-14,29-31,33,41,43H,15-25H2,1-3H3,(H,40,42)/t29?,30-,31?,33?,37?,38-/m1/s1
InChIKeyCBZSIVWRFBFUBO-GKKGADOVSA-N
XLogP6.94
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate?
The IUPAC name of 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate (CID 118312317) is 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate.
What is the SMILES notation for 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate?
The canonical SMILES for 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate is CC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CCC(O)C2(C)C[C@@H]4c2ccc(C#CCOC(=O)Nc3ccccc3)cc2)OC1.
What is the InChIKey of 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate?
The InChIKey is CBZSIVWRFBFUBO-GKKGADOVSA-N. The full InChI is InChI=1S/C39H47NO6/c1-36(2)24-45-39(46-25-36)20-18-32-34-29(17-19-38(32,43)23-39)31-15-16-33(41)37(31,3)22-30(34)27-13-11-26(12-14-27)8-7-21-44-35(42)40-28-9-5-4-6-10-28/h4-6,9-14,29-31,33,41,43H,15-25H2,1-3H3,(H,40,42)/t29?,30-,31?,33?,37?,38-/m1/s1.
What are the key properties of 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate?
3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate has a molecular weight of 625.81 g/mol, XLogP of 6.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate is sourced from PubChem (CID 118312317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).