1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea

C55H66N2O4 — CID 6727553

IUPAC1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@H](C)c2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1
InChIInChI=1S/C55H66N2O4/c1-37-11-10-25-53(3)50(48-23-17-39(30-47(58)22-16-37)31-49(48)51(59)46-20-18-45(19-21-46)44-14-8-5-9-15-44)24-26-55(53,61)36-57(52(60)56-38(2)43-12-6-4-7-13-43)35-54-32-40-27-41(33-54)29-42(28-40)34-54/h4-9,11-15,17-21,23,31,38,40-42,47,50,58,61H,10,16,22,24-30,32-36H2,1-3H3,(H,56,60)/t38-,40?,41?,42?,47+,50+,53+,54?,55-/m1/s1
InChIKeyQZGUYJWICCKBGQ-RXLSRGLZSA-N
MW819.14 g/mol
LogP11.61
Rot. Bonds9

About 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea

1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 6727553) has the molecular formula C55H66N2O4 and a molecular weight of 819.14 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID6727553
Molecular FormulaC55H66N2O4
Molecular Weight819.14 g/mol
Exact Mass818.50
IUPAC Name1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@H](C)c2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1
InChIInChI=1S/C55H66N2O4/c1-37-11-10-25-53(3)50(48-23-17-39(30-47(58)22-16-37)31-49(48)51(59)46-20-18-45(19-21-46)44-14-8-5-9-15-44)24-26-55(53,61)36-57(52(60)56-38(2)43-12-6-4-7-13-43)35-54-32-40-27-41(33-54)29-42(28-40)34-54/h4-9,11-15,17-21,23,31,38,40-42,47,50,58,61H,10,16,22,24-30,32-36H2,1-3H3,(H,56,60)/t38-,40?,41?,42?,47+,50+,53+,54?,55-/m1/s1
InChIKeyQZGUYJWICCKBGQ-RXLSRGLZSA-N
XLogP11.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.14
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea (CID 6727553) is 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@H](C)c2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1.
What is the InChIKey of 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is QZGUYJWICCKBGQ-RXLSRGLZSA-N. The full InChI is InChI=1S/C55H66N2O4/c1-37-11-10-25-53(3)50(48-23-17-39(30-47(58)22-16-37)31-49(48)51(59)46-20-18-45(19-21-46)44-14-8-5-9-15-44)24-26-55(53,61)36-57(52(60)56-38(2)43-12-6-4-7-13-43)35-54-32-40-27-41(33-54)29-42(28-40)34-54/h4-9,11-15,17-21,23,31,38,40-42,47,50,58,61H,10,16,22,24-30,32-36H2,1-3H3,(H,56,60)/t38-,40?,41?,42?,47+,50+,53+,54?,55-/m1/s1.
What are the key properties of 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea?
1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 819.14 g/mol, XLogP of 11.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 6727553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).