(1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione

C40H60O4 — CID 44558957

IUPAC(1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione
SMILESCC(C)[C@]1(O)C(=O)C=C2[C@@]3(CC[C@H]4C(C)(C)CCC[C@]24C)[C@@H]2C(=O)[C@@](O)(C(C)C)[C@@H](C4=C2[C@@]2(C)CCCC(C)(C)[C@@H]2CC4)[C@H]31
InChIInChI=1S/C40H60O4/c1-22(2)39(43)28(41)21-27-36(9)18-11-16-35(7,8)26(36)15-20-38(27)31-29-24(30(32(38)39)40(44,23(3)4)33(31)42)13-14-25-34(5,6)17-12-19-37(25,29)10/h21-23,25-26,30-32,43-44H,11-20H2,1-10H3/t25-,26-,30-,31-,32+,36-,37-,38-,39-,40+/m0/s1
InChIKeyXIBQGXZPEAWMMS-JKOYJTFMSA-N
MW604.92 g/mol
LogP8.25
Rot. Bonds2

About (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione

(1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione (PubChem CID 44558957) has the molecular formula C40H60O4 and a molecular weight of 604.92 g/mol. Its IUPAC name is (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione.

Molecular Properties

Compound Name(1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione
PubChem CID44558957
Molecular FormulaC40H60O4
Molecular Weight604.92 g/mol
Exact Mass604.45
IUPAC Name(1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione
SMILESCC(C)[C@]1(O)C(=O)C=C2[C@@]3(CC[C@H]4C(C)(C)CCC[C@]24C)[C@@H]2C(=O)[C@@](O)(C(C)C)[C@@H](C4=C2[C@@]2(C)CCCC(C)(C)[C@@H]2CC4)[C@H]31
InChIInChI=1S/C40H60O4/c1-22(2)39(43)28(41)21-27-36(9)18-11-16-35(7,8)26(36)15-20-38(27)31-29-24(30(32(38)39)40(44,23(3)4)33(31)42)13-14-25-34(5,6)17-12-19-37(25,29)10/h21-23,25-26,30-32,43-44H,11-20H2,1-10H3/t25-,26-,30-,31-,32+,36-,37-,38-,39-,40+/m0/s1
InChIKeyXIBQGXZPEAWMMS-JKOYJTFMSA-N
XLogP8.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione?
The IUPAC name of (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione (CID 44558957) is (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione.
What is the SMILES notation for (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione?
The canonical SMILES for (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione is CC(C)[C@]1(O)C(=O)C=C2[C@@]3(CC[C@H]4C(C)(C)CCC[C@]24C)[C@@H]2C(=O)[C@@](O)(C(C)C)[C@@H](C4=C2[C@@]2(C)CCCC(C)(C)[C@@H]2CC4)[C@H]31.
What is the InChIKey of (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione?
The InChIKey is XIBQGXZPEAWMMS-JKOYJTFMSA-N. The full InChI is InChI=1S/C40H60O4/c1-22(2)39(43)28(41)21-27-36(9)18-11-16-35(7,8)26(36)15-20-38(27)31-29-24(30(32(38)39)40(44,23(3)4)33(31)42)13-14-25-34(5,6)17-12-19-37(25,29)10/h21-23,25-26,30-32,43-44H,11-20H2,1-10H3/t25-,26-,30-,31-,32+,36-,37-,38-,39-,40+/m0/s1.
What are the key properties of (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione?
(1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione has a molecular weight of 604.92 g/mol, XLogP of 8.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione is sourced from PubChem (CID 44558957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).