(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione

C33H46O8 — CID 177449200

IUPAC(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
SMILESCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)[C@H](O)[C@@H](C)/C=C/C=C4\CO[C@@H](C1=O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3
InChIInChI=1S/C33H46O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,14,18-19,21,24-27,29-30,34,37H,11-13,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,29+,30-,32+,33+/m0/s1
InChIKeyXLYQDJWAHZTNKJ-VUARGWEESA-N
MW570.72 g/mol
LogP4.35
Rot. Bonds1

About (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione

(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione (PubChem CID 177449200) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione.

Molecular Properties

Compound Name(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
PubChem CID177449200
Molecular FormulaC33H46O8
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Name(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione
SMILESCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)[C@H](O)[C@@H](C)/C=C/C=C4\CO[C@@H](C1=O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3
InChIInChI=1S/C33H46O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,14,18-19,21,24-27,29-30,34,37H,11-13,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,29+,30-,32+,33+/m0/s1
InChIKeyXLYQDJWAHZTNKJ-VUARGWEESA-N
XLogP4.35
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione?
The IUPAC name of (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione (CID 177449200) is (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione.
What is the SMILES notation for (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione?
The canonical SMILES for (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione is CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)[C@H](O)[C@@H](C)/C=C/C=C4\CO[C@@H](C1=O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C3.
What is the InChIKey of (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione?
The InChIKey is XLYQDJWAHZTNKJ-VUARGWEESA-N. The full InChI is InChI=1S/C33H46O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,14,18-19,21,24-27,29-30,34,37H,11-13,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,29+,30-,32+,33+/m0/s1.
What are the key properties of (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione?
(1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione has a molecular weight of 570.72 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5'S,6R,6'R,8R,10E,12R,13S,14E,16E,20R,24S)-12,24-dihydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,21-dione is sourced from PubChem (CID 177449200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).