(3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone

C62H111N11O12S — CID 10214058

About (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone

(3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 10214058) has the molecular formula C62H111N11O12S and a molecular weight of 1234.70 g/mol. Its IUPAC name is (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone
• PubChem CID: 10214058
• Molecular Formula: C62H111N11O12S
• Molecular Weight: 1234.70 g/mol
• Exact Mass: 1233.81
• IUPAC Name: (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone
• SMILES: C/C=C/CC(C)C(O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=S)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C62H111N11O12S/c1-25-26-27-39(14)52(76)51-55(79)66-49(42(17)74)60(83)67(18)32-47(75)68(19)43(28-33(2)3)54(78)65-48(37(10)11)61(84)69(20)44(29-34(4)5)53(77)63-40(15)56(86)64-41(16)57(80)70(21)45(30-35(6)7)58(81)71(22)46(31-36(8)9)59(82)72(23)50(38(12)13)62(85)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,77)(H,64,86)(H,65,78)(H,66,79)/b26-25+/t39?,40-,41+,42-,43+,44+,45+,46+,48+,49+,50+,51-,52?/m1/s1
• InChIKey: QJMUQOLEIPFPNK-OBQBXYKXSA-N
• XLogP: 3.04
• TPSA: 281.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.70
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The IUPAC name of (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 10214058) is (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone.

What is the SMILES notation for (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The canonical SMILES for (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone is C/C=C/CC(C)C(O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C)C(=S)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The InChIKey is QJMUQOLEIPFPNK-OBQBXYKXSA-N. The full InChI is InChI=1S/C62H111N11O12S/c1-25-26-27-39(14)52(76)51-55(79)66-49(42(17)74)60(83)67(18)32-47(75)68(19)43(28-33(2)3)54(78)65-48(37(10)11)61(84)69(20)44(29-34(4)5)53(77)63-40(15)56(86)64-41(16)57(80)70(21)45(30-35(6)7)58(81)71(22)46(31-36(8)9)59(82)72(23)50(38(12)13)62(85)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,77)(H,64,86)(H,65,78)(H,66,79)/b26-25+/t39?,40-,41+,42-,43+,44+,45+,46+,48+,49+,50+,51-,52?/m1/s1.

What are the key properties of (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone?

(3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone has a molecular weight of 1234.70 g/mol, XLogP of 3.04, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18R,21S,24S,27S,30S,33R)-15-[(1R)-1-hydroxyethyl]-18-[(E)-1-hydroxy-2-methylhex-4-enyl]-4,10,13,19,22,25,28,30,33-nonamethyl-3,9,24,27-tetrakis(2-methylpropyl)-6,21-di(propan-2-yl)-32-sulfanylidene-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29-decone is sourced from PubChem (CID 10214058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).