[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

About [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162924772) has the molecular formula C44H64O8 and a molecular weight of 720.99 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name	[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID	162924772
Molecular Formula	C44H64O8
Molecular Weight	720.99 g/mol
Exact Mass	720.46
IUPAC Name	[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILES	CC1(C)C2CC=C3C[C@@]4(C)CC[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](OC(=O)C=Cc7ccc(O)cc7)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CCC3[C@]2(C)CC[C@@H]1O
InChI	InChI=1S/C44H64O8/c1-40(2)31-15-11-27-24-42(5)21-18-32-41(3,4)35(20-23-44(32,7)33(42)16-14-29(27)43(31,6)22-19-34(40)46)52-39-38(49)37(48)30(25-50-39)51-36(47)17-10-26-8-12-28(45)13-9-26/h8-13,17,29-35,37-39,45-46,48-49H,14-16,18-25H2,1-7H3/t29?,30-,31?,32+,33+,34+,35-,37-,38+,39+,42-,43+,44+/m1/s1
InChIKey	YZQIFKLWKKIFBP-SBMRNRQBSA-N
XLogP	7.57
TPSA	125.68 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.99
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162924772) is [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is CC1(C)C2CC=C3C[C@@]4(C)CC[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](OC(=O)C=Cc7ccc(O)cc7)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CCC3[C@]2(C)CC[C@@H]1O.

What is the InChIKey of [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is YZQIFKLWKKIFBP-SBMRNRQBSA-N. The full InChI is InChI=1S/C44H64O8/c1-40(2)31-15-11-27-24-42(5)21-18-32-41(3,4)35(20-23-44(32,7)33(42)16-14-29(27)43(31,6)22-19-34(40)46)52-39-38(49)37(48)30(25-50-39)51-36(47)17-10-26-8-12-28(45)13-9-26/h8-13,17,29-35,37-39,45-46,48-49H,14-16,18-25H2,1-7H3/t29?,30-,31?,32+,33+,34+,35-,37-,38+,39+,42-,43+,44+/m1/s1.

What are the key properties of [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 720.99 g/mol, XLogP of 7.57, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3R,6R,8R,11R,12S,16S,19S)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl]oxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162924772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).